Molecular Dynamics Simulation
January 24, 2023 | Terry Sharrer
![](http://www.medicalautomation.org/wp-content/uploads/2023/01/J.-Andrew-McCammon-Bruce-Gelin-and-Martin-Karplus-Jan-24.jpeg)
Martin Karplus and J. Andrew McCammon (right) attending a workshop on biomolecular dynamics organized in Sweden 1982
“In 1977, J. Andrew McCammon, Bruce Gelin, and Martin Karplus published an article in Nature reporting the MD [molecular dynamics] simulation of bovine pancreatic trypsin inhibitor (BPTI). This publication helped initiate the merger of computational statistical mechanics and biochemistry, a process that Karplus undertook at a later stage and whose beginnings we propose to reconstruct in this article through unpublished accounts of the key people who participated in this endeavor.” MORE
Image Credit: Springer.com, courtesy of McCammon