Thirty-five years of biomolecular simulation: development of methodology, force fields and software

WF van Gunsteren and J Dolenc, MOLECULAR SIMULATION, 38, 1271-1281 (2012).

DOI: 10.1080/08927022.2012.701744

Computer simulation of biomolecular systems has become a standard research instrument for the investigation of biomolecular processes at the atomic level of modelling and interpretation. A bird's eye view of the development of simulation methodology, of biomolecular interaction functions and simulation software is presented, together with the challenges in regard to these three aspects of biomolecular simulation.

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