Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations

The use of molecular dynamics simulations to provide atomic-level descriptions of biological processes tends to be computationally demanding, and a number of approximations are thus commonly employed to improve computational efficiency. In the past, the effect of these approximations on macromolecul...

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Bibliographic Details
Published in:	PloS one Vol. 7; no. 6; p. e39918
Main Authors:	Piana, Stefano, Lindorff-Larsen, Kresten, Dirks, Robert M., Salmon, John K., Dror, Ron O., Shaw, David E.
Format:	Journal Article
Language:	English
Published:	United States Public Library of Science 29.06.2012 Public Library of Science (PLoS)
Subjects:	Accuracy Algorithms Analysis Approximation Atomic structure Biological activity Biology Chemical reactions Chemistry Computer applications Computer Simulation Computing time Electrostatic properties Electrostatics Folding Fourier transforms Free energy Macromolecules Methods Microfilament Proteins - chemistry Molecular dynamics Physics Protein Folding Protein Structure, Secondary Quantitative analysis Quantitative research Simulation Stability analysis Static Electricity Structural stability Testing equipment Thermodynamics Van der Waals forces New York United States > US
ISSN:	1932-6203, 1932-6203
Online Access:	Get full text
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