Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
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.
In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms within molecules or between molecules as well as in crystals. Force fields are a variety of interatomic potentials. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system on the atomistic level. Force fields are usually used in molecular dynamics or Monte Carlo simulations. The parameters for a chosen energy function may be derived from classical laboratory experiment data, calculations in quantum mechanics, or both. Force fields utilize the same concept as force fields in classical physics, with the main difference being that the force field parameters in chemistry describe the energy landscape on the atomistic level. From a force field, 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 Scientist 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.
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.
Carlos Federico López Restrepo is a Colombian-American scientist who researches network-driven biological processes using computational tools. Until March 2022, López was an Associate Professor of Biochemistry & Pharmacology & Biomedical Informatics & Mechanical Engineering at Vanderbilt University. He is currently a Principal Scientist and Lead, Multiscale Modeling at Altos Labs.
