Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics.
Chemical physics is a subdiscipline of chemistry and physics that investigates physicochemical phenomena using techniques from atomic and molecular physics and condensed matter physics; it is the branch of physics that studies chemical processes from the point of view of physics. While at the interface of physics and chemistry, chemical physics is distinct from physical chemistry in that it focuses more on the characteristic elements and theories of physics. Meanwhile, physical chemistry studies the physical nature of chemistry. Nonetheless, the distinction between the two fields is vague, and scientists often practice in both fields during the course of their research.
In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both. Force fields are interatomic potentials and utilize the same concept as force fields in classical physics, with the difference that the force field parameters in chemistry describe the energy landscape, from which the acting forces on every particle are derived as a gradient of the potential energy with respect to the particle coordinates.
Benoît Roux is an Amgen Professor of Biochemistry and Molecular Biophysics at the University of Chicago. He has previously taught at University of Montreal and Weill Medical College of Cornell University. Benoît Roux was a recipient of the 1998 Rutherford Memorial Medal in Chemistry, awarded by the Royal Society of Canada.
Arieh Warshel is an Israeli-American biochemist and biophysicist. He is a pioneer in computational studies on functional properties of biological molecules, Distinguished Professor of Chemistry and Biochemistry, and holds the Dana and David Dornsife Chair in Chemistry at the University of Southern California. He received the 2013 Nobel Prize in Chemistry, together with Michael Levitt and Martin Karplus for "the development of multiscale models for complex chemical systems".
Angela K. Wilson is an American scientist and former (2022) President of the American Chemical Society. She currently serves as the John A. Hannah Distinguished Professor of Chemistry, associate dean for strategic initiatives in the College of Natural Sciences, and director of the MSU Center for Quantum Computing, Science, and Engineering (MSU-Q) at Michigan State University.
Charles L. Brooks III is an American theoretical and computational biophysicist. He is the Cyrus Levinthal Distinguished University Professor of Chemistry and Biophysics, the Warner-Lambert/Park-Davis Professor of Chemistry, Professor of Biophysics and Chair of Biophysics at the University of Michigan.
Ruth Nussinov is an Israeli-American biologist born in Rehovot who works as a Professor in the Department of Human Genetics, School of Medicine at Tel Aviv University and is the Senior Principal Scientist and Principal Investigator at the National Cancer Institute, National Institutes of Health. Nussinov is also the Editor in Chief of the Current Opinion in Structural Biology and formerly of the journal PLOS Computational Biology.
Sharon Hammes-Schiffer is a physical chemist who has contributed to theoretical and computational chemistry. She is currently a Sterling Professor of Chemistry at Yale University. She has served as senior editor and deputy editor of the Journal of Physical Chemistry and advisory editor for Theoretical Chemistry Accounts. As of 1 January 2015 she is editor-in-chief of Chemical Reviews.
Kenneth M. Merz Jr. is an American biochemist and molecular biologist currently the Joseph Zichis Chair and a distinguished university professor at Michigan State University and editor-in-chief of American Chemical Society's Journal of Chemical Information and Modeling. A highly cited expert in his field, his research interests are in computational chemistry and biology and computer-aided drug design (CADD). His group has been involved in developing the widely using AMBER suite of programs for simulating chemical and biological systems and the QUICK program for quantum chemical calculations.
Giulia Galli is a condensed-matter physicist. She is the Liew Family Professor of Electronic Structure and Simulations in the Pritzker School of Molecular Engineering and the department of chemistry at the University of Chicago and senior scientist at Argonne National Laboratory. She is also the director of the Midwest Integrated Center for Computational Materials. She is recognized for her contributions to the fields of computational condensed-matter, materials science, and nanoscience, most notably first principles simulations of materials and liquids, in particular materials for energy, properties of water, and excited state phenomena.
Teresa Lyn Head-Gordon is an American chemist and the Chancellor's Professor of Chemistry, Bioengineering, and Chemical and Biomolecular Engineering at the University of California, Berkeley. She is also a faculty scientist in the Chemical Sciences Division at the Lawrence Berkeley National Laboratory and a fellow of both the American Institute for Medical and Biological Engineering and the American Chemical Society (ACS).
Dr. Dan Thomas Major is a Professor of Chemistry at Bar Ilan University specializing in Computational Chemistry.
Gilda H. Loew was an American chemist known for applying computational chemistry to biology. She was elected a Fellow of the American Physical Society in 1975.
Alison Bridget Walker is a physicist who is a professor at the University of Bath. Her research considers computational modelling of printed electronic devices and the development of perovskite solar cells. She is best known for her work on the Kinetic Monte Carlo method.
Syma Khalid is a British biophysicist who is a Professor of Computational Microbiology in at the University of Oxford. She was awarded the Suffrage Science award for engineering and physical sciences in 2021.
Clémence Corminboeuf is a Swiss chemist who is Professor of Computational chemistry at the École Polytechnique Fédérale de Lausanne. She was awarded the Swiss Chemical Society 2021 Heilbronner-Hückel Award.
Fiona Hamilton Marshall is a British pharmacologist, founder and Senior Vice President of Discovery, Preclinical & Translational Medicine at Merck & Co. She will become the next president of the Novartis Institutes for BioMedical Research. She previously served as Chief Scientific Officer at Heptares Therapeutic, where she was Vice President of the Japanese biopharmaceutical company Sosei. She was elected Fellow of the Academy of Medical Sciences in 2016 and the Royal Society in 2021.
Theresa Lynn Windus is an American chemist who is a distinguished professor at Iowa State University and the Ames Laboratory. Her research involves the development and use of high performance computational chemistry methods to tackle environmental challenges, including the development of new catalysts and renewable energy sources. She was elected a Fellow of the American Chemical Society in 2020.
Anastassia N. Alexandrova is an American chemist who is a professor at the University of California, Los Angeles. Her research considers the computational design of functional materials.
