The emergence of protein dynamics simulations: how computational statistical mechanics met biochemistry

Abstract In this essay, we aim to illustrate how Martin Karplus and his research group effectively set in motion the engine of molecular dynamics (MD) simulations biomolecules. This process saw its prodromes between 1969 early 1970s with Karplus’ landing biology, a transition that came fruition treatment 11- cis -retinal photoisomerization development an allosteric model account for mechanism cooperativity hemoglobin. 1977, J. Andrew McCammon, Bruce Gelin, published article Nature reporting MD simulation bovine pancreatic trypsin inhibitor (BPTI). publication helped initiate merger computational statistical mechanics biochemistry, undertook at later stage whose beginnings propose reconstruct through unpublished accounts key people who participated endeavor.