3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24

Mudd in Your Eye No 50

IN YOUR EYE DEPARTMENT OF CHEMISTRY MUDD Great importance is given to chemistry as an elementary branch of learning - Lehigh Register, 1866. Fall/Winter 2020-2021 Newsletter No. 50 COVID 19 AND THE GLOBAL PANDEMIC YEAR: SCIENCE IN ACTION 50TH ED I T ION

Adapting to Challenging World Conditions through Scientific Education and Research Contributions Transitioning to new types of learning/research modalities to educate next generation scientists and researchers T he Fall 2019 semester (when we published our last newsletter) seems more distant than just under a year-and-a-half ago, so it’s hard to believe that within that time we celebrated the announcement that one of our own, Bob Flowers, would be the next Herbert J. and Ann L. Siegel Dean of the College of Arts and Sciences. As that semester drew to a successful close and then as we adjourned to celebrate the 2019 holiday season, the Lehigh Chemistry family felt the customary sense of accomplishment that accompanies that time of year. The academic calendar was only half complete, however, and no one will argue with the notion that the Spring 2020 semester began a calendar year like none we've ever seen before. Between the start of the Spring 2020 semester in mid-January and Spring Break in March, both Lehigh and the nation had a growing sense of uncertainty about the burgeoning pandemic that had arrived and was quickly spreading. And although we recognized that the University would need to respond to mitigate risk, the abruptness with which we were asked to gather our notes, textbooks, and computer supplies, and begin remote operations was startling. Undergraduates would not return from that spring break until the following fall --and then only first-year students would be living on campus. Our graduate students, postdocs, research fellows, and faculty regained access to laboratories and offices during the summer--once safety protocols, user lists, and sign-in/out sheets for each room were drafted, approved, and posted online. Significant personnel changes were also woven into the fabric of 2020. During the summer, Lehigh welcomed a new provost, Dr. Nathan Urban, a neurobiologist from the University of Pittsburgh. And then at the beginning of September, we learned that President Simon will step down at the end of the current academic year. Closer to home, we wish the very best to our colleagues Marcos Pires and Yang Yang, who have moved on to new chapters in their life-adventures. You'll learn more in this newsletter about our efforts to continue excellent education and research during these challenging times-- and we welcome your news from this unusual year as well, so please stay in touch! Stay in Touch Lehigh Chemistry alums can be found all across the globe-- using their degrees to address universal issues that impact the world community. Your Lehigh Department of Chemistry would like to stay in touch. We love hearing about where your degree has taken you! Send your stories-- professional or personal--to mwr217@lehigh.edu ON THE COVER: a representative all-atom molecular dynamics system of a fully-glycosylated full-length SARS-CoV-2 spike (S) protein in a viral membrane. The membrane consists of a lipid mixture with DPPC:POPC:DPPE:POPE:DPPS:POPS:PSM:Chol=4:6:12:18:4:6:20:30. Color code: S protein in light blue; palmitoylated cysteine residues in green; glycans in red; DPPC and POPC in blue; DPPE and POPE in cyan; DPPS and POPS in pink; PSM in gray; and cholesterol in yellow. For clarity, water molecules and ions are omitted. The illustration was generated using VMD. in the Im lab. (To read more on Wonpil Im's research . . . please see the "Faculty News" section.) Department of Chemistry Seeley G. Mudd Building 6 E. Packer Avenue Bethlehem, PA 18015 Phone: (610) 758-3470 Fax: (610) 758-6536 https://chemistry.cas.lehigh.edu Academic Coordinator Kerry Livermore 610-758-3471 kjl212@lehigh.edu In This Issue 2 Chair's Update 3 Wittenberg Grant Plans 4 Flowers Named Dean 5 Xu Named Sloan Research Fellow 6 Department's COVID-19 Transition Page 2 · Lehigh University Department Chair Gregory S. Ferguson 610-758-3462 gf03@lehigh.edu Faculty Coordinator (Newsletter Editor) Mary Roberson 610-758-3470 mwr217@lehigh.edu 8 Faculty News 18Student News 21 Alumni News 20Staff/Department News

Heterogeneity pervades biology. Among cells and subcellular structures like organelles there is a great deal of variability in terms of their size, chemical composition, and physiological properties. To understand these heterogeneous properties, researchers often study large groups of single cells, single organelles, or even single molecules. But, studying large samples of single entities comes with a cost. These measurements are usually low-throughput, meaning that many slow and labor-intensive individual measurements are required to gain new insights. To overcome this challenge and increase throughput, many groups have devised methods to rapidly analyze single cells, organelles, or other biological particles one-after-another. Alternatively, many individual objects can be analyzed simultaneously by arranging them into closely-packed arrays on a surface. The Wittenberg Lab is taking the latter approach for the high-throughput analysis of small vesicles produced by bacteria and isolated nerve terminals, called synaptosomes, acquired from brain tissue. To support this research, Prof. Nate Wittenberg recently received a grant from the National Institutes of Health for a project entitled, “Microfluidic Nanoarrays for High-throughput Analysis of Biological Nanostructures.” The grant will fund two graduate research assistantships through 2021. The overall goal of this project is to develop technology that enables the simultaneous analysis of hundreds to thousands of individual liposomes, bacterial vesicles, or synaptosomes. These particles are pattened by first creating a nanoscale array of capture spots on glass surfaces using a process that works like a small-scale rubber stamp. The capture spots are small enough (200 nanometer diameter) to capture just a single particle, packed closely together (approx. 1 micron spacing), and they are composed of molecules that specifically capture only the particles of interest. After patterning the capture spots, a microfluidic channel is placed over surface for delivery of particles and reagents to the array. In collaboration with Prof. Angela Brown (Lehigh Dept. of Chemical & Biomolecular Engineering), graduate students in the Wittenberg group will analyze large numbers of individual bacterial vesicles with fluorescence microscopy to determine how toxins are sorted to vesicles as a function of their size. The synaptosome arrays, also analyzed with fluorescence microscopy, will be used to measure heterogeneity in ion transport, membrane recycling, and neurotransmitter uptake and release. Nate Wittenberg was born and raised in Eau Claire, WI. He attended the University of Minnesota (B.S.) and Penn State University (Ph.D.), where he studied chemistry. He completed additional research training at the University of Edinburgh (chemistry), the University of Minnesota (chemistry and electrical engineering), and the Mayo Clinic (neurology). His current research group includes four graduate students and multiple undergraduates who work on a variety of bioanalytical projects. In the new world of “fast track” chemical research, the Wittenberg lab is funded by the NIH for work on high-throughput analysis of microofluidic nanoarrays. Department of Chemistry · Page 3 WITTENBERG LAB USES NIH GRANT TO DEVELOP NEW BIOANALYTICAL TOOLS

On November 1, Dr. Bob Flowers took another step along a long and winding path that has led him deep into the heart and soul of Lehigh University--and at perhaps the most critical time in its academic history. Named as the Dean of the College of Arts & Sciences, Flowers now sits at the helm of an expanding and very rapidly evolving College. A native of Easton, Pennsylvania, he received his B.S. in Chemistry from East Stroudsburg University. Flowers went on to earn his Ph.D. in organic chemistry from Lehigh under the supervision of John Larsen. After leaving Lehigh in 1991, he carried out postdoctoral studies with Ned Arnett at Duke University. It was there that he developed his passion for academia while tutoring undergraduate students in organic chemistry. With this focus in mind, Arnett mentored Bob preparing him well for the launch of his career. After his work at Duke, he obtained a position at the University of Toledo and rose to the rank of Associate Professor. When Texas Tech offered a position in 2001 with more research capability, he jumped at the chance and settled into an exciting program -- only to be lured back to his alma mater, Lehigh University, in 2003 by a phone call from Lehigh Chemistry Chair, Doyle Daves who has returned to Lehigh as Interim Chair. With much careful consideration, Flowers accepted the position and remained Chair of the Department of Chemistry for nearly 12 years, stepping down in 2015. After a year on the faculty teaching sophomore organic chemistry, he took the position of Deputy Provost for Faculty Affairs in 2016. During this time, Flowers was very active with his research group which concentrates on the mechanistic analysis and development of electron transfer reagents in organic synthesis, organometallic chemistry, calorimetric analysis of intermolecular interactions, and applications of back-scattering interferometry in molecular recognition. He has published nearly 130 peer-reviewed papers, a book, a patent, and five book chapters. He has given more than 100 invited U.S. and international lectures at universities and professional meetings and served as a visiting professor at the Research School of Chemistry at the Australian National university and the School of Chemistry at the University of Manchester. He is most proud of his students and has mentored over 30 M.S. and Ph.D. students and nearly 50 undergraduate students. Flowers has taught a range of both undergraduate and graduate courses--receiving the Outstanding Teacher Award and designation as Master Teacher at the University of Toledo and the Chancellor's Council Distinguished Research Award while at Texas Tech. In 2008, Flowers was awarded the Danser Distinguished Faculty Chair in Chemistry which is given in honor of excellence in research, teaching, and service. In 2012, he received the Eleanor and Joseph F. Libsch Research Award; in 2016, the Dean's Award for Research, Scholarship, and Creative Activity; and in 2017, he earned the Hillman Award for Excellence in Graduate Advising. He is a Fellow of the American Association for the Advancement of Science and the Royal Society of Chemistry. When announcing his appointment as Dean, Provost Patrick Farrell noted in the Lehigh News, "Flowers has a great deal of experience working on behalf of faculty across Lehigh and brings a well-informed perspective on both academic and administrative issues . . . He brings a unique perspective on this roll, well-informed by his work in the provost's office and his years of teaching and research in the College of Arts and Sciences. Bob has an appreciation for Lehigh's past and for an expansive plan for the future." Flowers noted that he has benefited from the growing intellectual atmosphere on campus resulting from the hard work of colleagues in the college. He shared that, "The College of Arts and Sciences is on a 'great trajectory' and I believe we are poised to make further strides in national and international recognition." He vows to "provide a supportive and inclusive environment to enable excellence in scholarly activity and teaching and facilitate the efforts of colleagues to achieve a shared vision of the college and university." (To read more, see the article in the online Lehigh News -October 29, 2020 edition.) College of Arts and Sciences Names Flowers as New Dean Page 6 Page 4 · Lehigh University

peers--Xu shared with Mannan Mehta of Lehigh's Brown & White that he will use the two-year, $75,000 fellowship to "study the formation of aerosols, referring to submicron particles [such as tailpipe emissions]." His research involves a family of techniques called nanospectroscopy and their use in trying to understand how molecules respond to light at the nanoscale level. Xu is developing techniques to bypass the diffraction limit and will use the award, in part, to purchase an aerosol collector that will enable him and his group to use the technique they developed to study the particles' composition and how different chemicals organize to form the particles. Chemistry Department Chair, Greg Ferguson, noted in a Lehigh News interview that Xu is "both a thinker and a doer, conceiving creative solutions to challenging scientific and pedagogical problems and then successfully implementing them." This is not the first recognition Xu has received for his outstanding research work. He was named one of only ten Beckman Young Investigators awarded in 2018 which came with a prestigious grant from the Arnold and Mabel Beckman Foundation for "the most promising young faculty members in the early stages of their academic careers in the chemical and life sciences." He also received the CAREER award from the National Science Foundation in 2019. College of Arts & Sciences Dean, Dr. Bob Flowers, stated, "Professor Xu is an extraordinary scholar, mentor and teacher, and this recognition by the Alfred P. Sloan Foundation is an acknowledgement of his current work and promise as a future leader in the development of methods and instruments for measurement and imaging at the nanoscale . . . is important recognition of Professor Xu's scholarly contributions and demonstrates the high quality of research being performed at Lehigh. Xu Named a 2020 Sloan Research Fellow Department of Chemistry · Page 5 The Alfred P. Sloan Foundation recognized Dr. Xiaoji Xu as being among "the most promising scientific researchers working today" when it awarded him a prestigious Sloan Research Fellowship on February 12, 2020. One of only 23 chemistry recipients across the U.S. and Canada--and nominated for the award by his In Mehta's discussion with Xu, he attributed his success to "having not been afraid to try new things . . . In this case I feel myself to be very lucky. I had several ideas and when I tried them, almost half of them worked. I was able to bring something new to my research." He notes that getting recognition such as this invigorates research, "When you do research, there's a technical aspect and a confidence aspect. [This gives] a boost to the confidence aspect. . . I am more willing to take scientific risk, conduct high-risk/high reward experiments."

It all started with a seemingly innocuous (but nevertheless worrisome) announcement on January 9, 2020: WHO Announces Mysterious Coronavirus-Related Pneumonia in Wuhan, China. Say what? What was this . . .? Another bird flu to have to worry about? Should we all check our files to see if we had indeed gotten the swine flu vaccine in 2008 . . . 2009 . . .2012? Were there soon going to be mad cows roaming the streets? We took a deep breath and settled in to await further news. It wasn't long in coming. By January 20, the nation's media were screaming that the "bug" had jumped to Thailand and Japan -- and that three airports (JFK, San Francisco and LAX) would begin screening for the coronavirus amongst incoming passengers. But as we now know . . . it was too little--too late. On January 21, the first U.S. coronavirus case was confirmed in Washington state and the virus had killed four people and infected more than 200 in China. On January 31, the World Health Organization declared a global health emergency--followed three days later by a U.S. declaration of a public health emergency. By this point, there were close to 10,000 confirmed cases with 200 deaths reported. Although alarm was growing by the hour, the Center for Disease Control issued a calming note by saying that the virus--now called COVID-19--had only met two of the three required factors to be considered a pandemic: It was an illness resulting in death and it was an illness demonstrating sustained person-to-person spread, but it had not yet reached the standard of worldwide spread. When a cruise ship docked at a California port on March 6, a random screening of 46 passengers found 21 testing positive for the virus. Like the WWII novel and movie "Voyage of the Damned", the ship was turned away from the harbor and images began to emerge of sick passengers begging for help. This news set off a panic across the nation. Video of the ship wending its way slowly up the coast towards yet another port seeking asylum and help were heartbreaking and terrifying. The truth could no longer be ignored--and by March 11, the WHO declared COVID-19 a pandemic--followed two days later by the U.S. declaration of a national emergency. On March 16, Pennsylvania governor, Tom Wolf declared a "stay-at-home" order mandating all residents to stay at home except for essential jobs and life sustaining needs. need. However, by February 22, far in advance of these official actions, the Lehigh University Health & Wellness team had begun monitoring the situation and keeping the entire campus community informed of the University health status--and providing guidance on where to get information about the expanding global healthcare concern. On February 28, President Simon issued a caution for students who were planning travel over the March 9-13 spring break week--and by March 5, faculty were being given information from the Center for Innovation in Teaching and Learning (CITL) on prepping for a possible change to remote instruction and encouraged by Provost Farrell to actively plan for this contingency. On March 12, following confirmation of the first confirmed case of COVID-19 in the Lehigh Valley, President Simon announced that Lehigh was moving to remote learning for the remainder of the spring semester. The Transition of a University How the Lehigh University Department of Chemistry redefined pedagogy in three days Page 6 · Lehigh University

In his announcement, Simon acknowledged that, "Making a rapid transition to remote teaching and learning is, without question, a challenge. But Lehigh gets things done. And what we do, we do well. Many of our faculty already have experience using remote teaching approaches. Those who did not, have been actively partnering with our CITL and other Library and Technology Services staff to quickly learn and apply the fundamentals of remote teaching and learning." For those of you who have experienced the rigorous nature of a Lehigh chemistry course, you may be asking how science courses of this nature could possibly be continued under this environment. We're glad you asked! Professor of Practice, Andy Ho, who teaches the large general chemistry courses for the department, has shared his experience in making this transition to 100 percent remote instruction -- and then back to a variety of instructional modalities in the Fall 2020 semester. Q: What was your last day on campus in March of 2020 (and what was that like?) What was your first day back to campus (and what was that like?) My last day was the Friday (3/13) before the university completely closed down building access "until further notice" on March 18, 2020. This was after the announcement about classes moving online for the rest of the semester had already been made on March 12, so I was there to pick up some items from my office. My first day back was at the beginning of August – that was primarily to print some documents and collect some more items from my office. Q: Did you continue to meet virtually with students on a regular basis? I provided lectures via a variety of technologies and scheduled multiple office hours every week for the duration of the spring semester. This was to ensure that every student had the opportunity to meet with me. Q: What was that like? Did you use technologies like Zoom or Panopto, to stay connected students? Were classes synchronous, asynchronous–or some blend of those options? I recorded asynchronous lecture videos using Panopto and posted those for the students to review. I used Zoom for office hours and other meetings. Q: How were students able to complete the lab portion of their chemistry instruction? The students were given experimental data that allowed them to write and submit their lab reports. Q: Have you returned to the campus for in-person instruction in the Fall semester? If so, what are the arrangements for a safe environment while in lectures and labs? The laboratory portion of CHM 30 is being held in person while the lecture is purely online. The lab capacity has been reduced, so students alternate between in-person and virtual experiments. Students must pass their self-assessment prior to attending lab. While they are in the laboratory every student works by themselves and is distanced from their classmates. They also wear a mask, goggles, and gloves at all times –to avoid contamination we provide them with a fresh mask when they enter the lab. This mask is then disposed of when they leave. All surfaces are also sanitized between each session. Q: About what percentage of students are you teaching virtual versus actual on-campus students this semester? What are the challenges in these situations. Due to safety restrictions, the CHM 30 and 31 lectures are purely virtual. One of the challenges is being accessible to students who may be located all across the world – noon at Lehigh may correspond to midnight in other time zones. It is also impossible to replicate certain benefits of in-person instruction that we often take for granted. Being able to connect with our students is much more difficult. In addition, while the total amount of instructional time with the students might be the same, preparing and implementing virtual classes is requiring significantly more time than a regular class. This also applies to exams as there are limitations to what we can reasonably expect a student to do online, especially in large introductory courses. Ho is a native of sunny southern California. He did his undergrad work at UCLA and completed his Ph.D. in Chemistry at Harvard University working under James G. Anderson. He came to Lehigh in 2009 as the manager of the general chemistry labs-- and then accepted a position as Professor of Practice in 2013 Department of Chemistry · Page 7

Mark Chen In the past year, the Chen Lab has made significant advances in their development of open-shell organic materials, especially regarding their potential to serve as emitters. Led by the new synthesis developed by Imran, he and Caleb published a communication in the Journal of the American Chemical Society 2020, 142, 38) that describes a nitrogen-substituted bisphenalenyl π-radical cation that represents a structurally unique doublet emitter, and achieves conductivity via antiambipolar charge transport. Previously, antiambipolarity always required a heterojunction between two disparate material layers. A single layer device that employs our N-substituted π-radical cation is uniquely capable of achieving antiambipolar transport because of the similar energies of holes and electrons that result from a singly-occupied molecular orbital. Exploitation of this electronic property bears potential for simpler fabrication of devices capable of faster signal switching. The emissive properties of our bisphenalenyl compounds has also led to a collaborative effort between the Chen, Fredin, and Young Labs that is investigating how spin multiplicity affects fundamental electronic structure and photophysics. Since the N-substituted π-radical cation (RC) shares a near-identical emission with its oxidized dicationic (DC) form, we subjected the redox pair to a suite of experimental and computational analyses. We discovered that, despite their similar luminescent properties, DC and RC proceed by different emission mechanisms, where spin (un)pairing controls excited-state reorganization in RC. This manuscript was just recently accepted for publication in Chemical Science. Although the recent and ongoing pandemic did cause the cancellation of all in-person conferences/symposia and on-campus activities, at least temporarily, the group can report some positive social news from the past year. The group welcomed their newest graduate student, Gisselle Rojas, who graduated from Drew University where she worked with Lehigh Chemistry alumnus Prof. Kim Choquette. Kat Dunn also joined the group in Fall 2019 as an undergraduate researcher. In terms of graduations, the group had to sadly say good-bye to Marina Sutija and Olivea Vasquez who both graduated in May 2020 and moved-on to a chemical industry position in NJ and the start of a Chemistry Ph.D. at Tufts University, respectively. In the next few months, the group will be looking forward to Caleb’s Ph.D. graduation (who was a recipient of the College of Arts and Sciences Graduate Research Award in April 2020), along with submitting manuscripts regarding the development of an ink for colorimetric oxygen-sensing (Imran) and transparent organic thin films that achieve efficient electron conduction (Caleb). Greg Ferguson Despite the challenges in 2020, Zahed Ghelichkhah remained focused and busy, working in the lab to collect data using electrical impedance spectroscopy, and then and remotely to develop a quantitative description of the growth of an anodic oxide on gold using the point defect model (PDM). The PDM was developed by Digby MacDonald —currently Professor in Residence at UC Berkeley and Professor Emeritus at Penn State— who collaborated on the project. A full paper describing this work has been submitted and is currently under review. In addition, Kiran Khadka accepted a position as Senior Research Chemist at Versum Materials and plans to defend his PhD dissertation soon. In alumni news from the group, we recently heard from Kexin Chen (B.S., ’19), who completed a M.S. in Chemical Engineering Practice at MIT and is now applying to Ph.D. programs. Faculty News Page 8 · Lehigh University Oriana Fisher The Fisher Group welcomed its first members, graduate students Madhura Damle and Andrew Zimmerly, and settled into research space on the 6th floor of Mudd. They are looking forward to being able to safely return to the research projects they began before the pandemic on proteins involved in bacterial copper uptake and signal transduction. Dr. Fisher received a Lehigh Class of ’68 Faculty Fellowship and the lab was granted synchrotron beamtime at the Advanced Photon Source to pursue macromolecular crystallographic studies. Dr. Fisher published the following papers in the past academic year: Fisher, O.S.; Sendzik, M.R.; Ross, M.O.; Lawton, T.J.; Hoffman, B.M.; Rosenzweig, A.C. “PCuAC Domains from MethaneOxidizing Bacteria Use a Histidine Brace to Bind Copper” J Biol Chem. 2019, 294, 44, 16351-16363. Fisher, O.S.; Li, X.; Liu, W.; Zhang, R.; Boggon, T.J. “Crystallographic Studies of the Cerebral Cavernous Malformations Proteins” Methods Mol Biol. 2020, 2152, 291-302.

Jebrell Glover Process Development Scientist at Eurofins - Lancaster Labs. The Glover group published a paper in Biophysical Chemistry entitled "Reconstitution of Full-Length Human caveolin-1 Into Phospholipid Bicelles: Validation by Analytical Ultracentrifugation." The Glover group also published a book chapter in Methods in Molecular Biology entitled "Preparation of Caveolin-1 for NMR Spectroscopy Experiments." Former Glover lab member Lucie Loftus started a position as a Downstream Department of Chemistry · Page 9 Faculty News Lisa Fredin study a broad range of materials as they are used experimentally including disorder. In addition to fundamental discoveries, we are realizing the technological potential of our research by collaborating with synthetic chemists and material scientists, spectroscopists, and engineers. The Fredin Group has had a productive year learning more about how disorder in materials affect their photo- and catalytic chemistries, including light-driven faceted-metal nanoparticle catalysis, conduction in open shell organic materials, and manganese dopants and vacancies in perovskite oxides. The group is building computational methodologies bridging physical chemistry, material science, and nanoscience to This year, the group was awarded two Lehigh CORE grants to seed new projects in modeling amorphous moly oxide with Profs. Strandwitz (Mat. Sci.) and Webb (Mechanical Engineering) and a new class of covalent frameworks with Profs. Landskron and Young. The group has expanded their resources to over 1.5 million computing hours. All these resources came in handy during the transition to remote work when other experimental students were using more computational time and the national computing centers were dedicating resources to the pandemic. In addition, Prof. Fredin, Profs. Rangarajan, Balasubramanian, and Webb (Chemical and Mechanical Engineering), and Dr. Pacheco (Research Computing) were recently awarded $400,000 from NSF to build a new supercomputer at Lehigh. This summer Prof. Fredin Co-Chaired the Photochemistry Spotlight virtual symposium, where 23 speakers and 6 discussion leaders had discussions around some of the big questions in photochemistry. Over 830 unique users joined from 43 countries making it one of the largest photochemistry meetings ever! In addition, Prof. Fredin gave an invited talk at North East Centre for Energy Materials (NECEM) at Newcastle University virtually in July. Robert Flowers Robert Flowers gave two invited lectures at Ithaca College and Virginia Tech entitled: “Unraveling the Mechanism of Electron Transfer from Samarium(II)-Water Complexes.” He also gave an invited lecture at the 9th Pacific Symposium on Radical Chemistry entitled: Proton Coupled Electron Transfer in Substrate Reduction by Sm(II)-Proton Donor Complexes. He is also a co-organizer of Angular Momentum, a monthly virtual international conference series highlighting exciting research in f-element chemistry. Details can be found at https://twitter.com/felementangular. . His group published the following papers during the past academic year: . Nimkar, A.; Maity, S. Flowers, R.A. II and Hoz, S. “Contrasting Effects of Additives on Photocatalyzed Reactions of SmI2” Chem. Eur. J. 2019, 25, 10499-10504. Ramírez-Solís, A.; Bartulovich, C.O.; León-Pimentel, C.I.; Saint-Martin, H.; Anderson, W.R., Jr. and Flowers, R.A. II “Experimental and Theoretical Studies on the Reactivity of SmCl2 in Aqueous Media” Inorg. Chem. 2019, 58, 13927-13932. Bartulovich, C.O.; Flowers, R.A. II “Coordination-Induced Bond Weakening in Sm(II)-water Complexes” Dalton Trans. 2019, 48, 16142-16147. Zhang, Z.; Hilche, T.; Slak, D.; Rietdijk, N.R.; Oloyede, U.N.; Flowers, R.A., II and Gansauer, A. “Titanocenes as Photoredox Catalysts Using Green Light Irradiation” Angewandte Chemie, Int. Ed. 2020, 59, 9355-9359. Ramírez-Solís, A.; Bartulovich, C. O.; León-Pimentel, C. I.; Saint-Martin, H.; Boekell, N. G. and Flowers, R.A., II “Proton Donor Effects on the Reactivity of SmI2. Experimental and Theoretical Studies on Methanol Solvation vs. Aqueous Solvation” Dalton Trans. 2020, 49, 7897-7902.

Page 10 · Lehigh University Facullty News During the previous academic year, Dr. Im conducted the following professional endeavors: GRANTS: Wonpil Im NIH R01 GM138472 (PI: 2020-2024)CHARMM-GUI Development of Biomolecular Modeling and Simulation Community NIH R01 GM087544 (Co-Investigator: 2020-2024; PI: Howard Hang)Studies of Protein LipidationNSF DBI-2011234 (PI: 2020-2024)CIBR: Computational resources for realistic simulations and analysis of protein in natural biomembranes NIH R01 GM103899 (Co-Investigator: 2019-2023; PI: Vera Moiseenkova-Bell)Structural Insights into TRPV Channel GatingNSF OAC-1931343 (PI: 2019-2023)Collaborative Research: Frameworks: Cyberloop for Accelerated Bionanomaterials Design INVITED TALKS: 1. Institute for Quantitative and Computational Biosciences, UCLA, LA, USA 2. Center for Complex Biological Systems University of California, Irvine, USA 3. Glyco-lipidologue Symposium, RIKEN, Tokyo, JAPAN 4. PharmCADD CO., LTD., Busan, KOREA 5. Department of Chemistry, Sookmyung Women's University, Seoul, KOREA 6. Arontier, Inc, Seoul, KOREA 7. School of Computational Sciences, Korean Institute for Advance Study, Seoul, KOREA 8. Center for Computational and Integrative Biology, Rutgers-Camden, Camden, USA 9. Center for Biophysics & Computational Biology, Temple University, Philadelphia, USA 10. Molecular Dynamics Software Interoperability, MolSSI workshop, Brooklyn, USA 11. National Renewable Energy Laboratory, Golden, USA 12. Cyberloop for Bionanomaterials Design - Kick-off Meeting, University of Colorado, Boulder, USA 13. Institute for Biomedical Informatics, University of Kentucky, Lexington, USA 14. CHARMM-GUI KIAS School, Seoul, KOREA PUBLICATIIONS: Cao, Y.; Park, S.J. and Im, W. "A Systematic Analysis of Protein-Carbohydrate Interactions in the PDB" Glycobiology, 2020, doi.org/10.1093/glycob/cwaa062 Shin, K.; Kent, J.E.; Singh, C.; Fujimoto, L.M.; Tian, Y.; Im, W. and Marassi, F.M. "Calcium and Hydroxyapatite Binding Site of Human Vitronectin Provide New Insights for Abnormal Deposit Formation" Proc. Natl. Acad. Sci. USA, 2020, 117, 31, 18504-18510 Ryzhov, P.;Tian, Y.; Yao, Y.; Bobkov, A.A.; Im, W. and Marassi, F.M. "Conformational States of Bcl-xL Regulate Antiapoptotic Activity" Biophys. J. 2020, in press Lee, J.; Hitzenberger, M.; Rieger, M.; Kern, N.R.; Zacharias, M. and Im, W. "CHARMM-GUI Supports the Amber Force Fields" J. Chem. Phys. 2020, 153, 3, 035103. Woo, H.; Park, S-J.; Choi, Y.K.; Park, T.; Tanveer, M.; Cao, Y.; Kern, N.R.; Lee, J.; Yeom, M.S.; Croll, T.I.; Seok, C. and Im, W. "Developing a Fully-glycosylated Full-length SARS-CoV-2 Spike Protein Model in a Viral Membrane" J. Phys. Chem. B. 2020, 124, 33, 7128–7137 Gao, Y.; Lee, J.; Widmalm, G. and Im, W. "Modeling and Simulation of Bacterial Outer Membranes with Lipopolysaccharides and Enterobacterial Common Antigen" J. Phys. Chem. B. in press , 2020, 124, 28, 5948–5956.

Faculty News Singh, C.; Lee, H.; Tian, Y.; Bartra, S.S.; Hower, S.; Fujimoto, L.M.; Yao, Y.; Ivanov, S.A.; Shaikhutdinova, R.Z.; Asinimov, A.P.; Plano, G.V.; Im, W. and Marassi, F.M. "Mutually Constructive Roles of Ail and LPS in Yersinia pestis Serum Survival" Mol. Microbiol. 2020, 114, 3, 510-520. Suppahia, A.; Itagi, P.; Burris, A.; Kim, F.M.G.; Vontz, A.; Kante, A.; Kim, S.; Im, W.; Deeds, E. and Roelofs, J. "Cooperativity in Proteasome Core Particle Maturation" iScience 2020, 23, 5,101090 . Patel, D.S.; Morales, P.; Widmalm, G. and Im, W. "Escherichia coli O176 LPS Structure and Dynamics: A NMR Spectroscopy and MD Simulation Study" Curr. Res. Struct. Biol. 2020, 2, 79-88. Ongwae, G.; Morrison, K.; Allen, R.; Kim, S.; Im, W.; Wuest, W. and Pires, M. "Broadening Activity of Polymyxin by Quaternary Ammonium Grafting" ACS Infect. Dis. 2020, 6, 6, 1427-1435. Guterres, H. and Im, W. "Improvement of Protein-Ligand Docking Results Using High-Throughput Molecular Dynamics Simulations " J. Chem. Inf. Model. 2020, 60, 4, 2189-2198. Cao, Y.; Park, S-J.; Mehta, A.Y.; Cummings, R.D. and Im, W. "GlyMDB: Glycan Microarray Database and Analysis Toolset" Bioinformatics 2020, 36, 8, 2438-2442. Im, W. and Khalid, S. "Molecular Simulations of Bacterial Membranes Come of Age" Annu. Rev. Phys. Chem. 2020, 71, 171-188 . Gao, Y.; Lee, J.; Widmalm, G. and Im, W. "Preferred Conformations of Lipopolysaccharides and Oligosaccharides of Moraxella catarrhalis" Glycobiology 2020, 30, 2, 86–94. Qi, Y.; Lee, J.; Cheng, X.; Shen, R.; Islam, S.M.; Roux, B. and Im, W. "CHARMM-GUI DEER Facilitator for Spin-pair Distance Distribution Calculations and Preparation of Restrained-Ensemble Molecular Dynamics Simulations" J. Comput. Chem. 2020, 41, 5, 415–420. Nawrocki, G.; Im, W.; Sugita, Y. and Feig, M. "Clustering and Dynamics of Crowded Proteins near Membranes and Their Influence on Membrane Bending" Proc. Natl. Acad. Sci. USA 2019, 116, 49, 24562-24567. Park, S.; Yeom, M.S.; Andersen, O.S.; Pastor, R.W. and Im, W. "Quantitative Characterization of Protein-Lipid Interactions by Free Energy Simulation Between Binary Bilayers. J. Chem. Theory Comput. 2019, 15, 11, 6491-6503. Guterres, H.; Lee, H.S. and Im, W. "Ligand Binding Site Structure Refinement Using Molecular Dynamics with Restraints Derived from Predicted Binding Site Templates" J. Chem. Theory Comput. 2019, 15, 11, 6524-6535. Dong, C.; Kania, S.; Morabito, M.; Zhang, X.F.; Im, W.; Oztekin, A.; Cheng, X. and Webb III, E.B. "A Mechano-Reactive CoarseGrained Model of the Blood Clotting Agent von Willebrand Factor" J. Chem. Phys. 2019, 151, 12, 124905 (2019). Department of Chemistry · Page 11 Wonpil Im (Cont'd) Dong, C.; Kern, N.R.; Anderson, K.R.; Zhang, X.F.; Miwa, J.M. and Im, W. "Dynamics and Interactions of GPI-Linked Lynx1 Protein with/without Nicotinic Acetylcholine Receptor in Membrane Bilayers" J. Phys. Chem. B. 2020, 124, 20, 4017-4025 [cover].

Page 12 · Lehigh University Facullty News Steve Regen Professor Regen has been traveling both nationally and internationally within the last year to share his research into molecular assembly, materials, and nanoscience. His timely pre-COVID-19 research regarding cell permeability provided outstanding insights for conference attendees. He gave invited talks as follows: Department of Energy Workshop, Washington, D.C., "Hyperthin Membranes for Gas Separations", September 2019. University of Lisbon, Portugal "The Driving Force for Lipid Raft Formation", October 2019. The Gordon Research Conference, Galveston, TX "Gas Transport Across Hyperthin Polyelectrolyte Multilayers", January 2020 In addition, Regen and his research colleagues and graduate students published the following papers: Pramanik, N. B..; Regen, S. L. “Hyperthin Membranes for Gas Separations Via Layer-By-Layer Assembly” Chem. Rec. 2019, 19, 1-12. Pramanik, N. B.; Regen, S. L. “Clicking the Surface of Poly[1-(Trimethylsilyl)propyne](PTMSP) via a Thiol-ene Reaction: Unexpected CO2/N2 permeability” Langmuir 2020, 36, 1768-1772. Damien Thévenin During the past year, the Thévenin Lab has continued to develop novel strategies to selectively target tumors for therapeutic purposes. Particularly, the group synthesized a set of peptides capable of re-engaging the immune response to attack cancer cells specifically. In addition, our effort to understand the role of an essential but not fully understood family of human proteins (the Receptor Protein-Tyrosine Phosphatases) and to develop a new class of agents against these proteins for therapeutic purposes has recently been recognized by the National Institutes of Health with a $1.6 million R01 award. Finally, our group, in collaboration with Dr. Aurelia HonerkmapSmith (Department of Physics at Lehigh), has been awarded a $300,000 New Initiative grant from the Charles E. Kaufman Foundation aimed at quantitatively define and predict how cells sense, interpret, and respond to shear flow, an essential phenomemon underlying multiple important biological processes, such as cardiovascular health and embryonic development. The group also published the following papers: Wehr J.; Sikorski E.L.; Bloch E.; Feigman M.S.; Ferraro N.J.; Baybutt T.R.; Snook A.E.; Pires M.M. and Thévenin, D. "pHDependent Grafting of Cancer Cells with Antigenic Epitopes Promotes Selective Antibody-Mediated Cytotoxicity" J Med Chem. 2020, 63, 7, 3713–3722. Bloch, E.; Sikorski, E.L.; Pontoriero, D.; Day, E.K.; Berger, B.W.; Lazzara, M.J. and Thévenin, D. "Disrupting the Transmembrane Domain-Mediated Oligomerization of Protein Tyrosine Phosphatase Receptor J Inhibits EGFR-Driven Cancer Cell Phenotypes" J Biol Chem. 2019, 294, 49, 18796–18806. Vasquez-Montes, V.; Gerhart, J.; Thévenin, D. and Ladokhin, A.S. "Divalent Cations and Lipid Composition Modulate Membrane Insertion and Cancer-Targeting Action of pHLIP" Journal of Molecular Biology 2019, 431, 24, 5004–5018. During the 2019-2020 academic year, Dr. Landskron and his colleagues published the following papers: Zhu, S.; Li, J.; Toth, A.; Landskron, K. “Relationships between the Elemental Composition of Electrolytes and the Supercapacitive Swing Adsorption of CO2” ACS Applied Energy Materials 2019, 2, 7449-7456 Kai Landskron Stepniowski, W. J.; Paliwoda, D.; Abrahami, S. T.; Michalska-Domanska, M.; Landskron, K.; Buijnsters, J. G.; Mol, J. M. C.; Terryn, H.; Misiolek, W. Z. “Nanorods Grown by Copper Anodizing in Sodium Carbonate” Journal of Electroanalytical Chemistry 2020, 857, 113628

Faculty News Department of Chemistry · Page 13 Nate Wittenberg During the past year the Wittenberg Lab was awarded an NIH grant to study the heterogeneity of biological nanoparticles (vesicles, synaptosomes, etc) by integrating particle nanoarrays with microfluidic devices. Graduate students Ashley Baxter, Megan Blauch, and Jennie Cawley presented their research at the Annual Meeting of the Biophysical Society in San Diego. In December we hosted a visiting undergraduate researcher, Hailey Nguyen, from Knox College in Galesburg, IL. Nate traveled to Chicago in early March to present two talks at PittCon 2020. One talk was on the analysis of membrane-membrane adhesion mediated by glycolipid-glycoprotein interactions. The other talk covered our work on photosensitized lipid oxidation and how it can alter the physical properties of biological membranes, including how light can be used to trigger changes in membrane curvature. In the 2019-2020 academic year the Wittenberg Lab published the following papers: Pisapati, A. V., Wang, Y., Blauch, M. E., Wittenberg, N. J., Cheng, X., Zhang, X. F. "Characterizing Single-Molecule Conformational Changes Under Shear Flow with Fluorescence Microscopy" Journal of Visualized Experiments 2020, 155, e60784. Baxter, A.M.; Wittenberg, N.J. "Excitation of Fluorescent Lipid Probes Accelerates Supported Lipid Bilayer Formation via Photosensitized Lipid Oxidation" Langmuir 2019, 35, 11542-11549. Jordan, L.R.; Blauch, M.E.; Baxter, A.M.; Cawley, J.E. and Wittenberg, N.J. "Influence of Brain Gangliosides on the Formation and Properties of Supported Lipid Bilayers. Colloids and Surfaces B Biointerfaces, 2019, 183, 110442. Vala, M.; Ertsgaard, C.T.; Wittenberg, N.J.; Oh, S.H. "Plasmonic Sensing on Symmetric Nanohole Arrays Supporting High-Q Hybrid Modes and Reflection Geometry" ACS Sensors, 2019, 4, 3265-3274. Ryu, Y.S.; Yun, H.; Chung, T.; Suh, J.H.; Kim, S.; Lee, K.; Wittenberg, N.J.; Oh, S.H. and Lee, B; Lee. S.D. "Kinetics of Lipid Raft Formation at Lipid Monolayer-Bilayer Junction Probed by Surface Plasmon Resonance" Biosensors & Bioelectronics, 2019, 142, 111568. David Vicic Since the last newsletter, the Vicic lab welcomed Fatema Amin as a new graduate student in the group. The published scientific contributions from the group included: Budnikova, Y.; Lancaster, K. M.; Vicic, D. A."[(MeCN)Ni(CF3)3]1– and [Ni(CF3)4]2– : Foundations Towards the Development of Trifluoromethylationsat Unsupported Nickel" Inorg. Chem. 2020, 59, 9143-9151. Shreiber. S. T.; Kaplan, P. T.; Hughes, R. P.; Vasiliu, M.; Dixon, D. A.; Cramer, R. E.; Vicic, D. A. "Syntheses, Solution Behaviour, and Computational Bond Length Analyses of Trifluoromethyl and Perfluoroethyl Cuprate Salts" J. Fluorine Chem. 2020, 234, 109518. Hu, W.-Q.; Pan, S.; Xu, X.-H.; Vicic, D. A.; Qing, F.-L. "Nickel-Mediated Trifluoromethylation of Phenol Derivatives via C−O Bond Activation" Angew. Chem. Int. Ed. 2020, 59, 2-9. Shreiber, S. T.; Scudder, J. J.; Vicic, D. A. “[(MeCN)3Co(C2F5)3]: A Versatile Precursor to Cobalt(III) Perfluoroethyl Complexes” Organometallics 2019, 38, 3169-3173. Yang, Y.; Zhou, Q.; Cai, J.; Xue, T.; Liu, Y.; Jiang, Y.; Luo, G.; Chung, L. W.; Vicic, D. A. “Exploiting the Trifluoroethyl Group as a Precatalyst Ligand in Nickel-Catalyzed Suzuki-Type Alkylations” Chem. Sci. 2019, 10, 5275-5282. Shreiber, S. T.; DiMucci, I. M.; Khrizanforov, M. N.; Titus, C. J.; Nordlund, D.; Dudkina, Y.; Cramer, R. E.;

Page 14 · Lehigh University Facullty News Xiaoji Xu Dr. Xu has been named a Sloan Research Fellow by the Alfred P. Sloan Foundation (See article on Pg. 7). . His lab has published the following papers: Gusenbauer, C.; Jakob, D.S.; Xu, X.G.; Vezenov, D.V.; Cabane, E. and Konnerth, J. “Nanoscale Chemical Features of the Natural Fibrous Material Wood” Biomacromolecules 2020, 21, 10, 4244–4252 Wang, H.; Wang, L.; Shang, Y.; Tafti, S.Y.; Cao, W.; Ning, Z.; Zhang, X.F.; and Xu, X.G. “Peak Force Visible Microscopy” Soft Matter 2020, 16, 8372-8379. Jakob, D.S.; Wang, H.; Zeng, G.; Otzen, D.E.; Yan, Y. and Xu, X.G. “Peak Force Infrared – Kelvin Probe Force Microscopy” Angewandte Chemie Int. Ed. 2020, 132, 37, 16217-16224 Li,W.; Wang, H.; Xu, X.G. and Yu, Y. “Simultaneous Nanoscale Imaging of Chemical and Architectural Heterogeneity on Yeast Cell Wall Particles” Langmuir 2020, 36, 22, 6169–6177 Wang, H.; Janzen, E.; Wang, L.; Edgar, J.H. and Xu, X.G. “Probing Mid-Infrared Phonon Polaritons in the Aqueous Phase” Nano Letters 2020, 20, 5, 3986-3991. Jakob, D.S.; Wang, H. and Xu, X.G. “Pulsed Force Kelvin Probe Force Microscopy” ACS Nano 2020, 14, 4, 4839-4848. Wang, L.; Wagner, M.; Wang, H.; Pau-Sanchez, S.; Li, J.; Edgar, J.H. and Xu, X.G. “Revealing Phonon Polaritons in Hexagonal Boron Nitride by Multi-Pulse Peak Force Infrared Microscopy” Advanced Optical Materials 2019, 8, 5, 1901084. Wang, H.; Li, J.; Edgar, J.H. and Xu, X.G. “Three-Dimensional Near-field Analysis through Peak Force Scattering-Type NearField Optical Microscopy” Nanoscale, 2020, 12, 1817-1825. Wang, L.; Jakob, D.S.; Wang, H.; Apostolos, A.; Pires, M. and Xu, X.G. “Generalized Heterodyne Configurations for Photoinduced Force Microscopy” Analytical Chemistry, 2019, 91, 20, 13251. Phillips, C.; Gilburd, L.; Xu, X.G. and Walker, G.C. “Surface and Volume Phonon Polaritons in Boron Nitride Nanotubes” The Journal of Physical Chemistry Letters, 2019, 10, 17, 4851.. Liz Young After a difficult spring, research is back up and running in the Young Lab at Lehigh! The laser is on, molecules are being synthesized, and photophysics are being measured! Before the shutdown, we welcomed a new post-doctoral researcher, Dr. Tao Huang and Prof. Young organized a successful in-person international photochemistry conference (see article on Pg. 5.) Over the spring and summer, the Young Lab held virtual group meetings to discuss research, chemistry, well-being and diversity in chemistry sparked by the "Black Lives Matter" and "Shut Down STEM" (https://www.shutdownstem.com/action) movements. Professor Young published several articles over the past year on her work with proton-coupled electron transfer, the photophysics of several interesting donor-acceptor systems, and on the photophysics of antimony sulfide as a light absorbing material for next generation solar cells (see below). Included in the publication is a perspective piece in Science on how to design first-row transition metal complexes for photochemical reactions. Oldacre, A.; Young, E.R.* “Iron Hits the Mark.” Science, 2019, 363, 225-226. Further, Professor Young’s work with the Chemistry Women Mentorship Network (ChemWMN, https://brandicossairt.wixsite.com/chemwmn) was highlighted in an editorial published concurrently in Inorganic Chemistry, Chemistry of Materials, and ACS Central Science. Coissart B.M.*, Dempsey, J.L.*, Young, E.R.* “The Chemistry Women Mentorship Network (ChemWMN): A Tool for Creating Critical Mass in Academic Chemistry.” Inorg. Chem., 2019, 58, 1249312496.

Faculty News Department of Chemistry · Page 15 Faculty News Liz Young (Cont'd) Recent Publications include: Oldacre, A. O., Young, E.R.* “Electrochemical proton-coupled electron transfer of an anthracene-based azo dye.” RSC Advances, 2020, 10, 14804-14811. Büttner, P.; Scheler, F.; Pointer, C.; Döhler, D.; Barr, M.K.S.; Koroleva, A.; Pankin, D.; Hatada, R.; Flege, S.; Manshina, A.; Young, E.R.*; Mínguez-Bacho, I.*, Bachmann, J.* “Adjusting Interfacial Chemistry and Electronic Properties of Photovoltaics Based on a Highly Pure Sb2S3 Absorber by Atomic Layer Deposition” ACS Appl. Energy Mater., 2019, 2, 12, 8747-8756. Martin, K.L; Smith, J.N.; Young, E.R*; Carter, K.R.* “Synthetic Emission Tuning of Carborane-Containing Poly(dihexylfluorene)s.” Macromolecules, 2019, 52, 7951-7960 Pascual-Leone, N.; Conklin, E.; Khomein, P.; Andrade, G.A.; Rosenthal, J.*; Young, E.R.* “Role of Electrostatics in Influencing the Pathway by Which the Excited State [Ru(bpy)3]2+ Is Deactivation by Ferrocene Derivatives” J. Phys Chem. A. 2019, 123, 7673-7682. Ly, J.; Martin, K.; Thomas, S.; Yamashita, M.; Yu, B.; Pointer, C.; Yamada, H.; Carter, K.R.; Parkin, S.; Zhang, L.; Bredas, J.-L.*; Young, E.R.*; Briseno, A.L.* “Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives” J. Phys Chem. A. 2019, 123, 7558-7566. Strahan, J.; Popere, B.C.; Khomein, P.; Pointer, C.A.; Martin, S.M.; Oldacre, A.O.; Thayumanavan, S.; Young, E.R.* “Modulating Absorption and Charge Transfer in Bodipy-Carbazole Donor-Acceptor Dyads through Molecular Design.” Dalton Trans. 2019, 48, 8488-8501. Oldacre, A.O.; Pointer, C.A.; Martin, S.M.; Kemmerer, A.; Young, E.R.* “Anthracene-based azo dyes for photo-induced protoncoupled electron transfer.” Chem. Comm. 2019, 55, 5875-5877. Martin, K.A.; Krishnamurthy, A.; Strahan, J.; Young, E.R.*; Carter, K.R.* “Excited state characterization of carboranecontaining poly(dihexyl fluorene)s" J. Phys Chem. A 2019, 123, 1701-1709. In addition, Young and Prof. Gary F. Moore from Arizona State University organized the 29th Winter Inter-American Photochemical Society Conference that took place in Sarasota, Florida from Jan 2-5, 2020. The conference attracted over 100 participants who joined from primarily undergraduate programs, research-intensive universities and several National Labs. Participants came from the United States, as well as Canada and South America. The conference program included a line-up of invited speakers and two evening poster sessions. Invited speakers covered a large range of topics in photochemistry from photo-redox catalysis to charge transport through molecular, supramolecular systems, and materials systems. They shared examples in which spectroscopy was used for such things as identifying forgeries in art and understanding what gives beer its skunky taste. A group of speakers discussed biologically-inspired work including understanding how Photosystem II functions--to how Nitrogenases fix nitrogen. Another group of researchers used MOFs (metal-organic frameworks) to harvest light and promote energy and/or electron transfer. New spectroscopic techniques including Femtosecond M-edge XANES and time-resolved X-ray Free Electron Lasers were presented. Participants engaged in lively discussions at the evening poster sessions from which nine students and post docs received poster awards for their exciting work.

RkJQdWJsaXNoZXIy MTA0OTQ5OA==