BIOGRAPHICAL SKETCHES OF COMMITTEE MEMBERS

Chair

Carol B. Post, Ph.D., is the Distinguished Professor of Medicinal Chemistry and Molecular Pharmacology at Purdue University. She specializes in computational chemistry and biological nuclear magnetic resonance (NMR) and is also a National Institutes of Health principal investigator. Since 1990, she has directed a research program toward understanding protein structure and molecular mechanisms that regulate molecular interactions and enzymatic activity. Her research program utilizes primarily computer simulation methods and NMR spectroscopy to study the structure and function of proteins and protein complexes associated with signaling, with current efforts being focused on Src and Syk tyrosine kinase. Molecular dynamics (MD) simulation methods and NMR spectroscopy are the approaches taken to study proteins and protein complexes associated with cancer and human viruses. Post is an internationally recognized leader in the regulation and function of protein–protein interactions associated with cell signaling and viruses. She has an exceptional record of scientific research and impact in such critical areas as cancer biology, therapeutics, and infectious and immune diseases. Post was recognized in 2009 with the Lions Club Award for Outstanding Achievements in Cancer Research, the Chaney Faculty Scholar Award from the College of Pharmacy in 2013, the Provost’s Award for Outstanding Graduate Mentor in 2016, and appointment as a Fellow of the American Association for the Advancement of Science in 2020 and Fellow of the Biophysical Society in 2021. Post has served on previous MD review committees convened by the National Academies.

Members

Ravinder “Ravi” Abrol, Ph.D., is an associate professor of chemistry and biochemistry at California State University, Northridge (CSUN). Abrol Research Lab is focused on developing and using enhanced conformational sampling based on molecular dynamics (MD) to probe how protein structure and biochemical (protein–ligand and protein–protein) interactions of G protein-coupled receptors (GPCRs) determine cellular signaling and physiology, as well as how this knowledge can be used for the rational design of drugs targeting GPCR signaling pathways. GPCRs are integral membrane proteins that are emerging as very complex biophysical machines whose signaling profiles are controlled by their conformational ensembles. A molecular and structural understanding of these GPCR signaling pathways will have a broad impact on understanding of cellular signaling and on drug discovery efforts targeting GPCRs, as they are targets for ~50% of the drugs in the clinic. Research in the Abrol Research Lab is also combining computational biophysics and structural bioinformatics methods to gain mechanistic insights into the evolutionary and pathological biochemistry of membrane protein folding and functions. Abrol received a B.Sc. (Honours) in chemistry in 1994 from the University of Delhi, an M.Sc. in chemistry in 1995 from the Indian Institute of Technology Kanpur, and a Ph.D. in chemistry in 2003 from the California Institute of Technology, Pasadena. He has served on several National Institutes of Health study sections and a couple of National Academies’ review panels for MD supercomputing time on Anton.

James Briggs, Ph.D., is a professor within the Department of Biology and Biochemistry at the University of Houston. Briggs received his Ph.D. in chemistry from Purdue University in 1990. His research focuses on computational studies of protein structure and function, inhibitor design, investigations of possible inhibitor resistance pathways, and development of methods for the above areas. Targets for these studies include those important in the treatment of AIDS, cancer, bacterial infections, and other disease states. In addition, Briggs has worked on inhibitors to aid in biowarfare defense (botulinum neurotoxins, anthrax toxin, cholera toxin). Briggs’s research is focused in the highly interdisciplinary and collaborative area of computational chemistry and biochemistry. He develops and applies computational methods to problems of chemical and biochemical interest. His research falls into two general categories: computer-aided inhibitor design and discovery and computational biophysics. His main target areas in the inhibitor and ligand area are Rho kinase 1 (heart disease), PTEN (cancer), PTEN/5HTC2C (addiction control), BCL2 (cancer), gluconeogenesis and glucose uptake (cancer); those for the computational biophysics area include cholera toxin, biofilm control, RNA structure prediction, protein electrostatics and pKa predictions, and identification of protein and enzyme function from only structure. Briggs has served on previous molecular dynamics review committees convened by the National Academies, including serving as the committee Chair in 2019 for the tenth round of proposal evaluations.

Jianhan Chen, Ph.D., is a professor in the Department of Chemistry and the Department Biochemistry and Molecular Biology at the University of Massachusetts Amherst. His research program focuses on the development of theoretical and computational methods and application of these methods to advance understanding of biophysical, biochemical, and biomedical problems. Key problems currently under study in Chen’s lab include intrinsically disordered proteins in biology and diseases, protein amyloid formation in neurogenerative diseases, self-assembling peptide vesicles for drug delivery, and transmembrane ion channel protein activation and regulation. Chen is a recipient of the National Science Foundation CAREER Award (2010), the American Chemical Society Outstanding Junior Faculty Award (2011), and Outstanding Research Award in Research from the University of Massachusetts College of Natural Sciences (2022). He received his Ph.D. in chemical and material physics from the University of California, Irvine, in 2002.

Ryan Cheng, Ph.D., is an assistant professor of chemistry at the University of Kentucky. Cheng specializes in theory and the simulation of biomolecules. His early Ph.D. work focused on the loop closure of long disordered polymer chains and the role of internal friction. His early postdoctoral work focused on amino acid co-evolutionary information in the context of bacterial signaling networks. Currently he works on coarse-grained simulations of chromosomal organization. Cheng is a Full Member of Sigma Xi, the Scientific Research Honor Society (2021). Cheng received his Ph.D. in theoretical chemistry from The University of Texas at Austin in 2012. He received his B.S. in chemistry from Carnegie Mellon University in 2007.

Xiaolin Cheng, Ph.D., received his B.S. from Nanjing University in China; M.S. from Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences; and Ph.D. from Stony Brook University. After a postdoctoral fellowship at the University of California, San Diego, he joined the Center for Molecular Biophysics at Oak Ridge National Laboratory (ORNL) as an associate R&D staff scientist. After leaving his position as a senior R&D staff scientist at ORNL, he became

an associate professor in the College of Pharmacy at The Ohio State University (OSU) in 2017. He is also core faculty of OSU’s Translation Data Analytics Institute. At OSU, his research is focused on employing a myriad of computational and data analytics methods to elucidate molecular basis of drug action and to rationally design new drug molecules. Additionally, he is engaged in developing and applying advanced molecular simulation techniques to study the structure, dynamics, and function of membranes and membrane-associated proteins.

David Cowburn, Ph.D., is currently a professor at the Albert Einstein College of Medicine. He was previously faculty at The Rockefeller University, and was the startup president and chief executive officer of the New York Structural Biology Center. He has extensive experience in structural biology, principally using nuclear magnetic resonance, and computational approaches to understanding the role of dynamics in protein function. He is a member of the Editorial Board of the Journal of Biological Chemistry and a Fellow of the New York Academy of Sciences and the Royal Society of Chemistry. He trained in biophysics at King’s College, London, and did postdoctoral research in neurochemistry at Columbia University.

Brian Dominy, Ph.D., is an associate professor in the Department of Chemistry and an associate dean of the Graduate School at Clemson University. Dominy earned his B.S. with honors from Carnegie Mellon University in the biological sciences and computer science tracks with a minor in chemistry. He then joined The Scripps Research Institute as a Ralph M. Parsons Foundation predoctoral fellow, earning his Ph.D. under the direction of Dr. Charles L. Brooks III. Following this, he worked as a National Institutes of Health Ruth L. Kirschstein postdoctoral fellow at Harvard University with Dr. Eugene Shakhnovich in the Department of Chemistry and Chemical Biology. Dominy joined the faculty of the Department of Chemistry at Clemson University in 2005 and received a National Science Foundation CAREER Award in 2010 for his research in the development and application of computational models to study the physical chemistry driving biomolecular evolution. His service responsibilities over the years have focused significantly on the development and assessment of academic programs at the departmental, college, and university levels at Clemson. Dominy served as the interim associate dean of academic affairs for the newly formed College of Science from 2016 to 2018, and since 2018 has served as the associate dean of the Graduate School at Clemson.

Alemayehu “Alex” Gorfe, Ph.D., is a professor of integrative biology and pharmacology at the McGovern Medical School of the University of Texas Health Science Center in Houston (UTHealth). He joined UTHealth in 2009 as a tenure-track assistant professor, and was promoted to associate professor with tenure in 2014 and full professor in 2021. His laboratory strives to discover therapies for unmet health challenges through a detailed study of biomolecular dynamics and interactions using molecular simulations and experiments. Among his major contributions is the finding that oncogenic Ras proteins adopt multiple membrane orientations whose relative population is modulated by the bound nucleotide, mutation, or lipid composition. Disproving a decades-old dogma on the undruggability of Ras proteins, Gorfe developed the earliest proof-of-concept for inhibiting Ras via allosteric mechanisms, and subsequently discovered several high-affinity Ras inhibitors. His laboratory is also interested in developing new methods for ligand binding site identification in membrane-bound targets.

James C. “J.C.” Gumbart, Ph.D., is an associate professor of physics at the Georgia Institute of Technology in Atlanta, Georgia. He obtained his B.S. from Western Illinois University and his Ph.D. in physics from the University of Illinois at Urbana-Champaign in 2009 under the mentorship of Klaus Schulten, focusing on the area of computational biophysics. After 2 years as a postdoctoral fellow at Argonne National Laboratory working with Benoit Roux, he started his lab at Georgia Tech in early 2013. His lab carries out molecular dynamics simulations aimed primarily at understanding the composition, construction, and function of the Gram-negative bacterial cell envelope. Gumbart has served on previous molecular dynamics review committees convened by the National Academies.

Ellinor Haglund, Ph.D., is currently an assistant professor in the Department of Chemistry at the University of Hawaii in Mānoa. Haglund received her master’s degree in molecular biology and chemistry from Umeå University, her Ph.D. at Stockholm University in 2010, and completed her postdoctoral work at Rice University and the University of California, San Diego, with the Center for Theoretical Biological Physics. Her research is focused on the folding and function of proteins with complex topologies, utilizing both computational and experimental techniques to understand the molecular details of how proteins fold into biologically active molecules. She is inspired by how nature works and utilizes her multidisciplinary training to answer questions at the interface of chemistry, biology, and physics.

Y. Mindy Huang, Ph.D., received her Ph.D. in computational chemistry from the University of California, Riverside, in 2014. She is currently an assistant professor in the Department of Physics and Astronomy at Wayne State University (WSU). Since joining WSU, she has established a vibrant Computational Biophysics Group. The central goal of her research work is to understand the fundamental mechanism of biomolecular recognition and diffusion processes by using theoretical and classical mechanical models. Her research involves the development and application of computational methods to address biologically and medically important problems. Huang has established an excellent track record of 23 published articles, including 13 first-author papers and 9 corresponding or co-corresponding author papers. Her pioneering work on the diffusion study has been honored with the NVIDIA GPU award, Best Paper Award from Protein Science publications, and Wiley Computers in Chemistry Outstanding Postdoc Award. She has also been awarded computational time on the specialized architecture Anton machine for hundreds of µs molecular dynamics and also received the computational allocation award of CPU and GPU hours on the XSEDE supercomputer.

Andrzej Kloczkowski, Ph.D., is a professor at The Ohio State University College of Medicine in the Department of Pediatrics and a principal investigator II at The Research Institute at Nationwide Children’s Hospital. His primary professional research expertise includes computational biology and computational medicine. He earned his Ph.D in statistical thermodynamics from the Institute of Physical Chemistry of the Polish Academy of Sciences and completed his postdoctoral training at Stanford University. He has previously served on the Committee on Proposal Evaluation for Allocation of Supercomputing Time for the Study of Molecular Dynamics in 2014, 2015, 2017, and 2019.

C. Denise Okafor, Ph.D., received her B.S. in biomedical chemistry from Oral Roberts University. She earned an M.S. in chemistry and a Ph.D. in biochemistry at the Georgia Institute

of Technology. She performed postdoctoral research at Emory University working on nuclear receptors, a family of ligand-regulated transcription factors. Okafor received the Burroughs Wellcome Fund Career award at the scientific interface, the Ford Foundation postdoctoral fellowship (declined), and the National Science Foundation CAREER Award. Since January 2020, Okafor has been an assistant professor in the Department of Biochemistry and Molecular Biology at The Pennsylvania State University. Her lab uses molecular dynamics simulations and biochemical experiments to understand how structural properties of nuclear receptor ligands dictate transcriptional outcomes.

Priyanka Prakash, Ph.D., is an institute research investigator at the Institute of Applied Cancer Science at the University of Texas MD Anderson Cancer Center in Houston, Texas. Prior to this role, she worked as a scientist at the National Cancer Institute (NCI) in Frederick, Maryland, and prior to NCI she held research and teaching roles at the University of Texas Health Science Center at Houston. Her work and expertise in molecular dynamics simulations includes modeling of the pharmaceutically-relevant drug target K-Ras and Raf kinase-membrane interaction. Her work spans protein–protein interactions and protein–lipid membrane interactions. She completed her Ph.D. in biological science and bioengineering at the Indian Institute of Technology, Kanpur. She holds an M.Sc. and a B.Sc. in chemistry from the University of Delhi.

Leonor Saiz, Ph.D., is a professor in the Department of Biomedical Engineering at the University of California, Davis. Saiz received her Ph.D. in physics from the University of Barcelona. Her research involves the study of the dynamics of biological networks at the cellular and molecular level. Her lab combines computational and theoretical approaches together with experimental data to (1) understand how cellular behavior arises from the physical properties and interactions of the cellular components; and to (2) infer detailed molecular properties, such as the in vivo DNA mechanics, from the cellular physiology. By developing novel methodologies that consider multiple spatial and temporal scales and multiple levels of biological organization, including atomic, molecular, and cellular, their work has provided new avenues to integrate the molecular properties of cellular components directly into the dynamics of cellular networks. The ultimate goal of her work is to understand and follow the impact of molecular perturbations in the cellular components, such as a mutation in a protein or interventions with small molecules or drugs, through the different cellular processes up to the cellular behavior; one of the major challenges of modern biomedical sciences.

Janani Sampath, Ph.D., is an assistant professor of chemical engineering at the University of Florida. She joined the department in January 2021. Her expertise lies in using molecular dynamics simulations to understand the behavior of polymers, proteins, and their hybrids. Her group uses a combination of coarse grained and atomistic models to study systems ranging from synthetic polymer membranes, polymer-protein bioconjugate self-assembly, and polymers for therapeutic applications. Prior to this, she was a postdoctoral researcher at the University of Washington and Pacific Northwest National Lab. She obtained her Ph.D. in chemical engineering from The Ohio State University in 2018.

Kayla G. Sprenger, Ph.D., is an assistant professor in the Department of Chemical and Biological Engineering at the University of Colorado Boulder. At the Massachusetts Institute of Technology, Sprenger was a postdoctoral associate for the Institute for Medical Engineering & Science and the

Chakraborty Laboratory for Computational Immunology. Her research interests include molecular simulation, the adaptive immune response, and the in silico design of optimal immunization protocols against highly mutable pathogens like HIV and influenza. She has a B.S. and an M.S. in chemical engineering and earned her Ph.D. from the University of Washington in 2017. Sprenger has served on a previous molecular dynamics review committee convened by the National Academies.

Rui Sun, Ph.D., is an assistant professor of chemistry at the University of Hawaii at Mānoa. Sun got his Ph.D. in computational chemistry from Texas Tech University in 2014 under the supervision of Professor William L. Hase; and then worked as a postdoctoral scholar at the University of Chicago with Professor Gregory Voth on biophysical simulations. He received the National Science Foundation CAREER Award and Board of Region (University of Hawaii) Research Award in 2022, and he is a member of the American Chemistry Society. His research is currently supported by the Army Research Office, the Air Force Office of Research, the National Institutes of Health, the National Science Foundation, and Eli Lilly.

Troy Wymore, Ph.D., is currently a research associate professor at the Laufer Center for Physical and Quantitative Biology within Stony Brook University in New York. Prior to this, he was a research scientist at the University of Michigan, Oak Ridge National Laboratory, and the Pittsburgh Supercomputing Center (PSC). After obtaining his Ph.D. in physical chemistry from the University of Missouri in 1999, he began investigating enzyme mechanisms and evolutionary relationships at PSC using atomistic simulations and molecular phylogenetics. He was awarded a fellowship in 2001 to study at the Institute of Structural Biology in Grenoble, France, with Martin J. Field. In the past, he has helped support Anton users as well as serving on the National Academies’ molecular dynamics panel three previous times and was a coordinator of the overall report in 2020.

APPENDIX F

BOARD ON LIFE SCIENCES

Chair

BARBARA A. SCHAAL (NAS), Washington University in St. Louis

Members

ALONSO A. AQUIRRE, George Mason University

DENISE N. BAKEN, Shield Analysis Technology, LLP

VALERIE H. BONHAM, Kennedy Krieger Institute

PATRICK M. BOYLE, Ginkgo Bioworks

DOMINIQUE BROSSARD, University of Wisconsin–Madison

SCOTT V. EDWARDS (NAS), Museum of Comparative Zoology, Harvard University

GERALD L. EPSTEIN, National Defense University

ROBERT J. FULL, University of California, Berkeley

BERONDA MONTGOMERY, Michigan State University

LOUIS J. MUGLIA (NAM), Burroughs Wellcome Fund

ROBERT NEWMAN, The Aspen Institute

LUCILA OHNO-MACHADO (NAM), University of California, San Diego

SUDIP S. PARIKH, American Association for the Advancement of Science

NATHAN D. PRICE, University of Washington, Thorne HealthTech

SUSAN R. SINGER, Rollins College

DAVID R. WALT (NAE, NAM), Harvard Medical School, Brigham and Women’s Hospital

PHYLLIS M. WISE (NAM), University of Colorado

Staff

KAVITA BERGER, Director

ANDREW BREMER, Program Officer

NANCY D. CONNELL, Senior Scientist

JESSICA DE MOUY, Research Associate

CYNTHIA GETNER, Senior Financial Business Partner

KANYA LONG, Senior Program Officer

LYLY LUHACHACK, Associate Program Officer

DASIA MCKOY, Program Assistant

STEVEN MOSS, Senior Program Officer

CHRISTL SAUNDERS, Program Assistant

AUDREY THÉVENON, Senior Program Officer

TRISHA TUCHOLSKI, Associate Program Officer

SABINA VADNAIS, Research Associate

HOANG-NAM VU, Program Assistant

DAISHA WALSTON, Program Assistant

BOARD ON CHEMICAL SCIENCES AND TECHNOLOGY

Co-Chairs

SCOTT COLLICK, Global R&D - Mobility & Materials

JENNIFER SINCLAIR CURTIS, University of California, Davis

Members

GERARD BAILLELY, Procter & Gamble Company

RUBEN G. CARBONELL, North Carolina State University

JOHN FORTNER, Yale University

KAREN I. GOLDBERG, University of Pennsylvania, Vagelos Institute for Energy Science and Technology

JENNIFER M. HEEMSTRA, Emory University

JODIE LUTKENHAUS, Texas A&M University

SHELLEY D. MINTEER, University of Utah

AMY PRIETO, Colorado State University, Prieto Battery Inc.

MEGAN L. ROBERTSON, University of Houston

SALY ROMERO-TORRES, Thermo Fisher Scientific Pharma Services

REBECCA T. RUCK, Merck Research Laboratories, Process Research & Development

ANUP K. SINGH, Lawrence Livermore National Laboratory

VIJAY SWARUP, ExxonMobil Research and Engineering Company

Staff

BRENNA ALBIN, Program Assistant

CHARLES FERGUSON, Senior Board Director

MEGAN HARRIES, Program Officer

AYANNA LYNCH, Program Assistant

THANH NGUYEN, Financial Business Partner

LINDA NHON, Program Officer

NICHOLAS ROGERS, Senior Finance Business Partner

LIANA VICCARI, Program Officer

JESSICA WOLFMAN, Research Associate

APPENDIX G

ACKNOWLEDGMENT OF REPORT REVIEWER

This Consensus Study Report was reviewed in draft form by an individual chosen for his technical expertise. The purpose of this independent review is to provide candid and critical comments that will assist the National Academies of Sciences, Engineering, and Medicine in making each published report as sound as possible and to ensure that it meets the institutional standards for quality, objectivity, evidence, and responsiveness to the study charge. The review comments and draft manuscript remain confidential to protect the integrity of the deliberative process.

We thank the following individual for providing a review of this report:

Although the reviewer listed above provided many constructive comments and suggestions, the reviewer was not asked to endorse the conclusions or recommendations of this report. In addition, the reviewer was responsible for making certain that an independent examination of this report was carried out in accordance with the standards of the National Academies and that all review comments were carefully considered. Responsibility for the final content rests entirely with the authoring committee and the National Academies.

APPENDIX H

DISCLOSURE OF CONFLICTS OF INTEREST

The conflict-of-interest policies of the National Academies of Sciences, Engineering, and Medicine generally prohibit an individual from participating in a matter if the individual has a conflict of interest with respect to the matter.

When the committee that authored this Consensus Study Report was established, a determination of whether there was a conflict of interest with respect to any of the proposals to be reviewed by the committee was made for each committee member given the individual’s circumstances and the task being undertaken by the committee. A determination that an individual has a conflict of interest is not an assessment of that individual’s actual behavior or character or ability to act objectively despite the conflicting interest.

The below conflicts of interest disclosures were made, related to the committee member’s relationship with the principal investigator, another member of the research team that submitted the proposal, or a shared affiliation. These committee members were recused from any involvement in the review of the proposals with respect to which they had a conflict.