NDLI: On the simulation of protein folding by short time scale molecular dynamics and distributed computing.

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On the simulation of protein folding by short time scale molecular dynamics and distributed computing.

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On the simulation of protein folding by short time scale molecular dynamics and distributed computing.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Fersht, Alan R.
Description	Author Affiliation: Fersht AR ( Cambridge University Chemical Laboratory and Cambridge Centre for Protein Engineering, Medical Research Council Centre, Hills Road, Cambridge CB2 2QH, United Kingdom. arf25@cam.ac.uk);
Abstract	There are proposals to overcome the current incompatibilities between the time scales of protein folding and molecular dynamics simulation by using a large number of short simulations of only tens of nanoseconds (distributed computing). According to the principles of first-order kinetic processes, a sufficiently large number of short simulations will include, de facto, a small number of long time scale events that have proceeded to completion. But protein folding is not an elementary kinetic step: folding has a series of early conformational steps that lead to lag phases at the beginning of the kinetics. The presence of these lag phases can bias short simulations toward selecting minor pathways that have fewer or faster lag steps and so miss the major folding pathways. Attempts to circumvent the lags by using loosely coupled parallel simulations that search for first-order transitions are also problematic because of the difficulty of detecting transitions in molecular dynamics simulations. Nevertheless, the procedure of using parallel independent simulations is perfectly valid and quite feasible once the time scale of simulation proceeds past the lag phases into a single exponential region.
ISSN	00278424
e-ISSN	10916490
Journal	Proceedings of the National Academy of Sciences of the United States of America
Issue Number	22
Volume Number	99
Language	English
Publisher	National Academy of Sciences
Publisher Date	2002-10-01
Publisher Place	United States
Access Restriction	Open
Subject Keyword	Computer Simulation Models, Molecular Protein Folding Mathematical Computing Time Factors Multidisciplinary
Content Type	Text
Resource Type	Article
Subject	Multidisciplinary

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