Martin Karplus

Martin Karplus is the Theodore William Richards Professor of Chemistry, Emeritus, at Harvard University, where he has been a leading figure in theoretical chemistry and biophysics for decades. He earned his A.B. from Harvard College and his Ph.D. from the California Institute of Technology under Linus Pauling. Karplus is best known for pioneering the development of multiscale models for complex chemical systems, particularly through the creation and continuous refinement of the CHARMM (Chemistry at HARvard Macromolecular Mechanics) program, which has become a cornerstone tool for molecular dynamics simulations of biomolecules. His research focuses on understanding protein structure and dynamics, enzyme mechanisms, and spectroscopic properties using a combination of quantum chemistry and classical molecular dynamics. A central theme of his work is bridging time and length scales to describe biological processes, from electronic structure to conformational changes in large biomolecular assemblies. His contributions were recognized with the 2013 Nobel Prize in Chemistry, shared with Michael Levitt and Arieh Warshel, for the development of multiscale models for complex chemical systems. Recent work from his group continues to apply advanced simulation methods to problems such as SARS-CoV-2 spike protein dynamics and antibody response modeling, demonstrating the enduring impact and evolution of his computational approaches. His scholarly output, with over 1,000 publications and an exceptionally high h-index, reflects a career dedicated to advancing the theoretical foundations of chemical and biological processes. Their research directions are illustrated by key works including "Ion transport in the gramicidin channel: molecular dynamics study of single and double occupancy", and "Quasiclassical Trajectory Analysis for the Reaction of Potassium Atoms with Oriented Methyl Iodide Molecules¹".