Computational chemistry is a branch of chemistry that uses computer simulation 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. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using force fields. Molecular mechanics can be used to study molecule systems ranging in size and complexity from small to large biological systems or material assemblies with many thousands to millions of atoms.
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.
Kendall Newcomb Houk is a Distinguished Research Professor in Organic Chemistry at the University of California, Los Angeles. His research group studies organic, organometallic, and biological reactions using the tools of computational chemistry. This work involves quantum mechanical calculations, often with density functional theory, and molecular dynamics, either quantum dynamics for small systems or force fields such as AMBER, for solution and protein simulations.
Eamonn Francis Healy is an Irish-American professor of chemistry, organic chemistry, and biochemistry at St. Edward's University in Austin, Texas, where his research focuses on the design of structure-activity probes to elucidate enzymatic activity. Targets include HIV-1 integrase, the c-Kit and src-abl proteins, and the metalloproteinases associated with CXCL16 shedding.
Anna I. Krylov is a Professor of Chemistry at the University of Southern California (USC), working in the field of theoretical and computational quantum chemistry. She is the inventor of the spin-flip method. Krylov is the president of Q-Chem, Inc. and an elected member of the International Academy of Quantum Molecular Science and the Academia Europaea.
Free energy perturbation (FEP) is a method based on statistical mechanics that is used in computational chemistry for computing free energy differences from molecular dynamics or Metropolis Monte Carlo simulations.
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".
Journal of Chemical Theory and Computation is a peer-reviewed scientific journal, established in 2005 by the American Chemical Society. It is indexed in Chemical Abstracts Service (CAS), Scopus, British Library, and Web of Science. The current editor-in-chief is Laura Gagliardi. Currently as of the year 2022, JCTC has 18 volumes.
Biochemical and Organic Simulation System (BOSS) is a general-purpose molecular modeling program that performs molecular mechanics calculations, Metropolis Monte Carlo statistical mechanics simulations, and semiempirical Austin Model 1 (AM1), PM3, and PDDG/PM3 quantum mechanics calculations. The molecular mechanics calculations cover energy minimizations, normal mode analysis and conformational searching with the Optimized Potentials for Liquid Simulations (OPLS) force fields. BOSS is developed by Prof. William L. Jorgensen at Yale University, and distributed commercially by Cemcomco, LLC and Schrödinger, Inc.
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.
TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.
Alanna Schepartz is an American professor and scientist. She is currently the T.Z. and Irmgard Chu Distinguished Chair in Chemistry at University of California, Berkeley. She was formerly the Sterling Professor of Chemistry at Yale University.
Donald Gene Truhlar is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics.
John C. Tully is a theoretical chemist, a researcher and Sterling Professor emeritus of Chemistry at Yale University. He is known for his development of surface hopping, a method for including excited states in molecular dynamics calculations. Much of his career was spent at Bell Labs, from 1970-1996, exploring theoretical chemistry and surface science. In 1996, he became a faculty member at Yale University, where he pursued research in physical chemistry and physics. He is a member of the National Academy of Sciences and the International Academy of Quantum Molecular Science. In 2020 he was awarded the NAS Award in Chemical Sciences.
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.
Marcin Maciej Hoffmann is a Polish scientist and entrepreneur. He is a professor of chemistry at the Faculty of Chemistry of Adam Mickiewicz University in Poznań.
Hans Bernhard "Berny" Schlegel is German-born computational and theoretical chemist, and distinguished professor at Wayne State University. He is a highly cited chemist, with a Thomson Reuters H-Index of 116 and citations of over 218,000 as of 2020. He is a professor of chemistry at the Wayne State University and co-author of the computational chemistry software, Gaussian. The "Berny optimization" as implemented in Gaussian is named after him. His group also created the Electronic Structure Perl Toolkit (ESPT).
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.
