Appendix E
Roster and Biographical Sketches of Committee Members

Chair

BRIAN DOMINY, Clemson University

Members

NILESH BANAVALI, New York State Department of Health

VOLKER BLUM, Duke University

JIM BRIGGS, University of Houston

SARA CAPPONI, IBM

RYAN CHENG, University of Kentucky

JC GUMBART, Georgia Institute of Technology

ELLINOR HAGLUND, University of Hawaii at Manao

JERELLE JOSEPH, Princeton University

RA’ED KHASHAN, Long Island University

ALBERT LAU, Johns Hopkins University School of Medicine

VIVEK NARSIMHAN, Purdue University

STEVEN RICK, University of New Orleans

LEONOR SAIZ, University of California Davis

JANANI SAMPATH, University of Florida

ARJUN SHARMA, Purdue University Fort Wayne

JEFFREY SKOLNICK, Georgia Institute of Technology

PRIYANKA PRAKASH, University of Virginia

HEDIEH TORABIFARD, University of Texas at Dallas

LELA VUKOVIC, University of Texas El Paso

HAREL WEINSTEIN, Weill Cornell Medical College of Cornell University

CHUNG WONG, University of Missouri-St. Louis

Project Staff

TRISHA TUCHOLSKI, Project Director, Program Officer, Board on Life Sciences

ANDREW BREMER, Program Officer, Board on Life Sciences

DASIA MCKOY, Senior Program Assistant, Board on Life Sciences

BIOGRAPHICAL SKETCHES

Chair

Brian Dominy is an Associate Professor of Chemistry at Clemson University, where he joined the faculty in 2005 after serving as a Ruth L. Kirschstein Postdoctoral Fellow at Harvard University. Prior, in 2001, he earned his Ph.D. from the Scripps Research Institute in La Jolla, California. As a computational biophysical chemist, Dr. Dominy works with very talented students to study the physicochemical forces underlying biomolecular function and evolution. His administrative roles have included director of undergraduate studies (2011-2016), interim associate dean for academic affairs in the College of Science (2016-2018), and associate dean for academic policy and program effectiveness in the university’s Graduate School (2018-2024). Since January 2024, he has served as the associate dean supporting university undergraduate engagement and curriculum development through the Division of Undergraduate Learning. Dr. Dominy has previously served on the Molecular Dynamics review committee for multiple rounds.

Members

Nilesh Banavali is a Research Scientist at the Wadsworth Center in the New York State Department of Health, faculty member at the College of Integrated Health Sciences, and a member of the RNA Institute at the University at Albany. He has more than 25 years of experience in implementing and applying structure-based computational approaches, including improvements in implicit and implicit-explicit solvent models, a widely used nucleic acid force field (CHARMM27), the study of DNA mutations/modification/repair mechanisms, estimation of free energy profiles of global structural transitions (e.g. A- vs. B-DNA, allosteric pathway in Src tyrosine kinases), and a molecular mechanics approach to model biochemical reactions. His work has predicted multiple macromolecular structures using sparse experimental data, such as a protein splicing precursor, a tubulin helical filament, a ryanodine receptor, and a dynein motor protein, and identified multiple new West Nile and Dengue virus inhibitors. In the past decade, he has conducted single-particle cryo-EM investigations of bacterial and human mitochondrial apo- and antibiotic-bound ribosomal complexes. He earned his Ph.D. in Pharmaceutical Sciences from the University of Maryland, Baltimore, and postdoctoral experience at the Weill Medical College of Cornell University and the University of Chicago. Dr. Banavali has served on the Molecular Dynamics review committee multiple times previously.

Volker Blum is the Timothy P. and Mary M. Rooney Associate Professor of Mechanical Engineering and Materials Science and of Chemistry at Duke University. Before joining Duke in 2013, he was a scientist at the Fritz Haber Institute of the Max Planck Society in Berlin (2004 to 2013) and a postdoctoral researcher at the National Renewable Energy Laboratory. He is a trained condensed-matter physicist who has expanded his expertise into materials science, biomolecular science, chemistry, and applied mathematics. He earned his doctorate in physics from Friedrich Alexander University Erlangen-Nuremberg in 2001.

Dr. Blum is recognized for his high-performance molecular and materials simulations and is the founding and lead developer of FHI-aims, a pioneering first-principles software package widely used in the field, with contributions from over 190 developers. His research encompasses secondary structure formation in large peptides, semiconductor surfaces, and organic-inorganic hybrid materials. Additionally, Dr. Blum serves as a Principal Editor for Computer Physics Communications and chairs the Science and Software Advisory Board of the Molecular Sciences Software Institute (MolSSI).

James Briggs is the Associate Provost for Faculty Development and Faculty Affairs, and a Professor within the Biology and Biochemistry Department at the University of Houston. 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. His research falls into two general categories: computer-aided inhibitor design/discovery and computational biophysics. His main target areas

in the inhibitor/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. He received his Ph.D. in Theoretical Organic Chemistry from Purdue University in 1990. Dr. Briggs has served on many of the previous Molecular Dynamics review committees convened by the National Academies, including serving as committee chair in 2019 for the 10th round of proposal evaluations.

Sara Capponi is a Research Manager and Site Director at IBM Almaden Research Center. She has training in physics, computational biophysics, biochemistry, and computational biology, and has published in these areas. Dr. Capponi has considerable experience in the broad fields of membrane and soluble proteins and their interactions with lipids and water. Her main research interest is to understand how natural and artificial biological systems function by combining structural biology with physics, mathematics, and computer science. Recently, her research has focused on leveraging machine learning predictive models to understand the basic principles governing biological and cellular systems and to engineer them to perform specific, desired functions. Dr. Capponi received her Ph.D. in Physics from University of the Basque Country in 2011.

Ryan Cheng is an Assistant Professor of Chemistry at the University of Kentucky. Prior to this position, he worked as a postdoc/research scientist at the Center for Theoretical Biological Physics at Rice University, primarily collaborating with José Onuchic. His research focuses on biomolecular simulation, with expertise in atomistic simulations of protein folding and conformational dynamics, as well as coarse-grained simulations of large biomolecular systems, including the human genome. He received the Excellence in Graduate Polymer Research award from the American Chemical Society in 2012 and earned his Ph.D. from the University of Texas at Austin under the supervision of Dmitrii E. Makarov. His dissertation concentrated on the theory and simulation of the reconfiguration of long polymer chains, specifically examining the role of internal friction. Dr. Cheng served on the 13^th and 14^th Molecular Dynamics review committees.

James (JC) Gumbart is a Dunn Family Professor of Physics at the Georgia Institute of Technology. He has two decades of experience in molecular dynamics (MD) simulations of a variety of biomolecular systems, especially including membrane proteins. He also has experience with force-field parameterization, free-energy calculations, and other advanced methods relevant to MD simulations. He received his Ph.D. in Physics from the University of Illinois and served as a Director’s Postdoctoral Fellow at Argonne National Laboratory. He has previously run on the first Anton supercomputer at PSC and has served on the Molecular Dynamics review committee for subsequent iterations of the machine since 2017. Dr. Gumbart was committee chair for the 12^th round in 2021.

Ellinor Haglund is an Associate Professor in the Department of Chemistry at the University of Hawaii at Manoa. Her research focuses on the folding and function of proteins with complex topologies, specifically studying three model systems with threaded topologies: Leptin and its receptor, superoxide dismutase proteins, and chemokine ligand and receptor pairs. Her work integrates molecular dynamics simulations with in vitro and in vivo experimental techniques. In 2021, she was awarded the NSF CAREER award for the project “A Novel Twist in Nature: Proteins with a Pierced Lasso Topology.” Dr. Haglund earned her PhD in 2010 from Stockholm University, Department of Biochemistry and Biophysics, where her research focused on the folding of the ribosomal protein S6 to understand sequence connectivity and identify the smallest nucleus required for folding. Dr. Haglund has served on the Molecular Dynamics review committee multiple times.

Jerelle Joseph is an Assistant Professor in Chemical and Biological Engineering and the Omenn-Darling Bioengineering Institute at Princeton University. Before this, she was a Junior Research Fellow in physical and chemical sciences at King’s College Cambridge. Her research group develops molecular simulation approaches to probe biomolecular condensates for biomedical and sustainability applications. Specifically, her group integrates data across multiple spatiotemporal scales (including atomistic and experimental data) to the design of chemically specific residue-resolution models for predicting condensate formation of proteins and RNA and leverages these approaches for elucidating properties of condensates. Dr. Joseph has received several awards, including the NIH MIRA Award, recognition as a keynote speaker from The Biophysical Society, and honors from the Chan–Zuckerberg Initiative and the International Union for Pure and Applied Biophysics. Dr. Joseph was also named a Rising Star in Soft and Biological Matter by the University of Chicago. In 2019, she completed her Ph.D. in Chemistry at the University of Cambridge as a Gates Cambridge Scholar. She also holds an MPhil in Chemistry from the University of the West Indies.

Ra’ed Khashan is an Associate Professor in the Division of Pharmaceutical Sciences at the College of Pharmacy in Long Island University, Brooklyn New York. Dr. Khashan’s research focuses on developing computational algorithms and machine learning tools, as well as applying artificial intelligence methods, molecular modeling and simulation techniques to improve the efficiency of drug design and discovery process. He obtained his MS at the University of Texas at Austin and his Ph.D. at the University of North Carolina at Chapel Hill.

Albert Lau is an Associate Professor in the Department of Biophysics and Biophysical Chemistry at Johns Hopkins University School of Medicine. His research focuses on elucidating the structural thermodynamics that govern ligand binding, conformational transitions, and allosteric communication in biological macromolecular machines, with particular emphasis on neurotransmitter receptors. Molecular dynamics simulations are a key tool in his studies and Dr. Lau has received Johns Hopkins University’s Catalyst and Synergy Awards for his work. He received his Ph.D. in Biophysics from Harvard University in 1999.

Vivek Narsimhan is the Michael and Carolyn Ott Associate Professor at the Davidson School of Chemical Engineering, Purdue University. Dr. Narsimhan received his Bachelor’s degree in Chemical Engineering from the California Institute of Technology, his Master’s degree in Advanced Study in Mathematics from the University of Cambridge, his Ph.D. in Chemical Engineering from Stanford University, and completed his Post-doctoral research at the Massachusetts Institute of Technology. His research uses a mixture of theory, simulations, and experiments to examine problems in the areas of suspensions, complex interfaces, fluid mechanics, and polymers. Dr. Narsimhan has developed mathematical models, performed simulations, and conducted experiments to describe the mechanics of droplets, red blood cells, and vesicles under various flow types and microfluidic geometries. These investigations provide insight into how complex membranes alter the mechanical stability and motion of fluid-filled particles, both individually and as a suspension.

Steven Rick is a Professor in the Chemistry Department at the University of New Orleans. Previously, he served as a staff scientist at the National Cancer Institute. His research primarily focuses on employing molecular dynamics simulations to investigate aqueous solutions, polymers, and proteins, which includes the development of advanced sampling methods and potential models. He earned a B.S. from the University of California, Los Angeles and a Ph.D. from the University of California, Berkeley, both in Chemistry. Additionally, he completed postdoctoral fellowships at Brown University and Columbia University, where he conducted research in computational chemistry. Dr. Rick has participated in multiple rounds of Molecular Dynamics review.

Leonor Saiz is a Professor in the Biomedical Engineering Department at the University of California, Davis. Her research focuses on the dynamics of biological networks at the cellular and molecular level. Dr. Saiz’s lab combines computational and theoretical approaches with experimental data to understand how the observed behavior arises from the interactions and physical properties of the cellular components; and to infer detailed molecular properties, such as the in vivo DNA mechanics, from the cellular physiology. Her work aims 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 levels of biological organization up to the cellular and population behavior; one of the major challenges of modern biomedical sciences. Professor Saiz received a Ph.D. in physics from the University of Barcelona, Spain. She has participated in multiple rounds of Molecular Dynamics review.

Janani Sampath is an Assistant Professor in the Department of Chemical Engineering at the University of Florida. Her research focuses on the study of polymers, proteins, and their hybrids to design advanced soft materials, utilizing molecular dynamics simulations and enhanced sampling methods. Specifically, she engineers polymer membranes for efficient gas separation and water purification, develops bio-inks for 3D bioprinting to enhance structural control, and designs polymer-protein conjugates for therapeutics to improve stability and functionality. Previously, she served as a postdoctoral researcher at the University of Washington and the Pacific Northwest National Laboratory. In 2023, she was honored with the Ralph E. Powe Junior Faculty Award and the ACS PRF Doctoral New Investigator Award. She earned her Ph.D. from The Ohio State University and worked as a research engineer at Unilever R&D in Bangalore, India, prior to her graduate studies. Dr. Sampath has participated in multiple rounds of the Molecular Dynamics Review Committee.

Arjun Sharma is an Assistant Professor of Biochemistry in the Department of Chemistry and Biochemistry at Purdue University Fort Wayne. His research uses molecular dynamics simulations to investigate protein-protein and protein-ligand interactions within the human immune system, bacterial membrane channel protein gating mechanisms, de novo protein design, and multi-scale modeling of large protein complexes. He also studies amphiphilic polymer compounds and their applications in drug delivery, particularly in the formation and behavior of micelles. Dr. Sharma is a member of several professional societies, including the American Chemical Society, the Biochemical Society, the American Association of Pharmaceutical Sciences, and the Indiana Academy of Sciences. He received an M.S. and Ph.D. in Chemistry from the University of New Orleans and completed postdoctoral training at Lehigh University and the University of Vermont. Dr. Sharma participated in the 14^th round of Molecular Dynamics review in 2023.

Jeffrey Skolnick is a Regents’ Professor and Director of the Center for the Study of Systems Biology at the Georgia Institute of Technology, where he holds the Mary and Maisie Gibson Chair in Computational Systems Biology. Prior to this, he held faculty positions at Louisiana State University, Washington University, and Scripps Research Institute. He has received numerous awards, including the Southeastern Universities Research Association Distinguished Scientist Award and an Alfred P. Sloan Research Fellowship. A fellow of the American Association for the Advancement of Science (AAAS), the Biophysical Society, and the St. Louis Academy of Science, Dr. Skolnick has authored more than 400 publications with an h-index of 92. His research focuses on computational biology and bioinformatics, developing artificial intelligence (AI) methods for disease prediction, drug efficacy, early-stage cancer diagnostics, and precision medicine, while also exploring the origins of life’s biochemistry. He earned his Ph.D. in Chemistry from Yale University and completed a postdoctoral fellowship at Bell Laboratories. Dr. Skolnick served on multiple rounds of the Molecular Dynamics review committee and was recently chair of the 14^th round in 2023.

Priyanka Prakash is a Research Computing Scientist with the Research Computing Data Analytics Center. Prior to this she was an Institute Research Investigator within the Therapeutic Drug Discovery, MD Anderson Cancer Center in Houston, Texas and a computational scientist II at the Frederick National Laboratory for Cancer Research. Dr. Prakash has extensively worked in the field of computational biophysics, computer-aided drug design (CADD) and in integrating AI/ML and molecular simulation approaches in CADD. She has published more than 30 original peer-reviewed research articles in journals including Cell, PNAS, Biophys J, Scientific Rep, in the field of her domain expertise and served as an inventor on investigational new drug applications and patents. Her domain expertise is drug discovery, cancer biology, computational biophysics and computational chemistry and she has been a user of HPC environment (TACC, XSEDE, Biowulf) for more than a decade. She has also designed and developed innovative computational strategies including workflows/computational pipelines in CADD and computational biophysics/chemistry with tremendous positive impact in academia as well as pharma-oriented industry setups. Dr. Prakash has an M.S. in Organic Chemistry, and she completed her Ph.D. in Biological Sciences and Bioengineering from the Indian Institute of Technology Kanpur, India. She participated in the 13^th round of Molecular Dynamics review in 2022.

Hedieh Torabifard is an Assistant Professor in the Department of Chemistry and Biochemistry at the University of Texas at Dallas. Her research focuses on two main areas: (1) Investigating the biological function and structure of membrane transport proteins to gain deeper insights into their selectivity and transport mechanisms, and (2) designing new bio-based ionic liquids to enhance their environmental friendliness and address the limitations of currently used solvents, such as toxicity and low biodegradability. Dr. Torabifard recently received an NIH-NIGMS MIRA grant to support her work on transmembrane transporters and an American Chemical Society-Petroleum Research Fund DNI grant for her research on modeling environmentally friendly bio-based ionic liquids. She earned her Ph.D. from Wayne State University and completed a three-year postdoctoral fellowship at the University of Michigan, Ann Arbor.

Lela Vukovic is an Associate Professor in the Department of Chemistry and Biochemistry at the University of Texas at El Paso. Her research interests involve developing and applying computational approaches with a focus on the design of molecules with high-affinity binding to biomolecules and synthetic materials, and the design and characterization of biomolecule-nanomaterial conjugates for biomedical applications. Her research has been supported by NSF and NIH funding, and she has been a Humboldt Research Fellow. Prior to her faculty position, she received her B.Sc. and Ph.D. degrees in chemistry from the University of Illinois at Chicago, was a visiting researcher at the Max Planck Institute for Biophysical Chemistry, and an NSF Center for the Physics of Living Cells Postdoctoral Fellow at the University of Illinois Urbana-Champaign. Dr. Vukovic participated in the 14^th round of Molecular Dynamics review in 2023.

Harel Weinstein is the Maxwell Upson Professor of Physiology and Biophysics, Chairman of the Department of Physiology and Biophysics, and Director of the Institute for Computational Biomedicine (ICB) at Weill Cornell Medical College. Additionally, he holds positions at Rockefeller University, Sloan-Kettering Institute, and Cornell University. His lab focuses on molecular and computational biophysics, utilizing high-performance computing and machine learning to study complex physiological systems. Research areas include neurotransmission, drug abuse mechanisms, cancer, and virology. As the founding director of the ICB, he has fostered a novel approach to biomedicine that integrates mathematics, physics, and computational sciences to quantitatively understand physiological functions and diseases across scales—from proteins to organs. Dr. Weinstein has received numerous accolades, including election to Fellow of the Biophysical Society, the American Physiological Society, and the American Association for the Advancement of Science. He has also held leadership roles in several professional organizations, including President of the Biophysical Society and the Association of Chairmen of Departments of Physiology. Dr. Weinstein participated in the 2^nd round of Molecular Dynamics review in 2011.

Chung Wong is a Professor in the Department of Chemistry and Biochemistry at the University of Missouri-St. Louis. His research involves the development and applications of computational methods to study biomolecular structure, dynamics, and function and to aid the design of bioactive molecules. His recent work focuses on drug discovery using a combination of simulations, informatics, and machine learning. Dr. Wong has performed molecular dynamics simulations of biomolecules since the 1980’s using various computer architectures evolving over the years, including the high-performance computing systems in the National Center for Supercomputing Applications at the University of Illinois Urbana-Champaign, the John von Neumann Center at Princeton, the Houston Area Research Center at Woodlands, Texas, the Pittsburgh Supercomputing Center, and the Extreme Science and Engineering Discovery Environment (XSEDE) supported by the National Science Foundation. He received a Ph.D. from the University of Chicago and performed postdoctoral research at the University of Houston with Professor J. Andrew McCammon. Dr. Wong has served on the Molecular Dynamics review committee several times previously.