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process that Karplus undertook at a later stage and whose beginnings we propose to reconstruct in this article through unpublished accounts of the key people who participated in this endeavor.”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