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.
The Max Planck Institute of Biochemistry is a research institute of the Max Planck Society located in Martinsried, a suburb of Munich. The institute was founded in 1973 by the merger of three formerly independent institutes: the Max Planck Institute of Biochemistry, the Max Planck Institute of Protein and Leather Research, and the Max Planck Institute of Cell Chemistry.
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.
David S. Eisenberg is an American biochemist and biophysicist best known for his contributions to structural biology and computational molecular biology. He has been a professor at the University of California, Los Angeles since the early 1970s and was director of the UCLA-DOE Institute for Genomics & Proteomics, as well as a member of the California NanoSystems Institute (CNSI) at UCLA.
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".
Martini is a coarse-grained (CG) force field developed by Marrink and coworkers at the University of Groningen, initially developed in 2004 for molecular dynamics simulation of lipids, later (2007) extended to various other molecules. The force field applies a mapping of four heavy atoms to one CG interaction site and is parametrized with the aim of reproducing thermodynamic properties.
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.
Gregory A. Voth is a theoretical chemist and Haig P. Papazian Distinguished Service Professor of Chemistry at the University of Chicago. He is also a professor of the James Franck Institute and the Institute for Biophysical Dynamics.
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).
Alison Rodger FRSC FRACI FAA CChem is a professor of chemistry at Macquarie University. Her research considers biomacromolecular structures and their characterisation. She is currently developing Raman Linear Difference Spectroscopy and fluorescence detected liner dichroism to understand biomacromolecular structure and interactions with application to the division of bacterial cells.
Coray Colina is a Professor Emeritus of Chemistry at the University of Florida.
Nico van der Vegt is a Dutch chemist and a professor for computational physical chemistry at Technische Universität Darmstadt.
Cecilia Clementi is an Italian-American scientist who specialises in the simulation of biomolecules. She is a Professor of Computational Biophysics at the Free University of Berlin. She was previously a Professor of Chemistry at the Rice University and co-director of the National Science Foundation Molecular Sciences Software Institute. From 2017 to 2019 she held an Einstein Foundation fellowship.
Carla M. Koehler is an American biochemist who is a professor at the University of California, Los Angeles. Her research considers mitochondria and the processes which import proteins to their appropriate locations in the organelles. She was elected Fellow of the American Association for the Advancement of Science in 2018.
Yu-Shan Lin is a computational chemist. She is an associate professor of chemistry at Tufts University in the United States. Her research lab uses computational chemistry to understand and design biomolecules, with topics focusing on cyclic peptides, protein folding, and collagen.
Elizabeth Villa is an American biophysicist who is Associate Professor at the University of California, San Diego. Her research considers the development of Cryo Electron Tomography and structural biology. She was named a Howard Hughes Medical Institute Research Investigator in 2021.
Sarah Anne Harris is a British physicist who is an Associate Professor of Biological Physics at the University of Leeds. Her research investigates biomolecular simulations and the topology of DNA. In particular, she makes use of molecular dynamics to explore how DNA responds to stress. She serves as chair of the Engineering and Physical Sciences Research Council (EPSRC) computational collaborative project in Biomolecular simulation.
Judith Klein-Seetharaman is an American-German biochemist who is a professor at the Arizona State University. Her research considers the structure-function properties of proteins using computational bio-linguistics. She was supported by the Bill & Melinda Gates Foundation to identify novel therapies to tackle HIV.
Carmen Domene is a Spanish academic who is a professor of chemistry at the University of Bath. Her research makes use of computational simulations to understand biological systems and processes. She was awarded the 2020 International Society of Quantum Biology and Pharmacology Loew Award and the 2023 Royal Society of Chemistry Corday-Morgan Prize.
Enrica Bordignon is an Italian chemist and Chair of Electron Spin Resonance at the University of Geneva. Her research involves the development of electron paramagnetic resonance to study membrane potentials.
