Journal
CURRENT OPINION IN PHARMACOLOGY
Volume 10, Issue 6, Pages 745-752Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.coph.2010.09.008
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Funding
- NSF [MCB 0845216]
- University of Pittsburgh
- Direct For Biological Sciences [0845216] Funding Source: National Science Foundation
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Molecular dynamics (MD) simulations can provide atomically detailed views of protein motions, sampling multiple timescales ranging from femtoseconds to nanoseconds on typical computing resources The reach' of these computer simulations toward biologically relevant timescales (microseconds and beyond) has been improving with advances in hardware and software as well as the development of enhanced sampling techniques This review outlines these advances, focusing on techniques that also provide realistic, unperturbed kinetics These longer-timescale MD simulations can provide detailed insights into the mechanisms of biological events potentially aiding the design of pharmaceuticals
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