Using PC clusters to evaluate the transferability of molecular mechanics force fields for proteins
Okur A, Strockbine B, Hornak V, Simmerling C. Using PC clusters to evaluate the transferability of molecular mechanics force fields for proteins. Journal Of Computational Chemistry 2002, 24: 21-31. PMID: 12483672, DOI: 10.1002/jcc.10184.Peer-Reviewed Original ResearchConceptsForce fieldMolecular mechanics force fieldMolecular mechanics parametersMechanics force fieldForce field transferabilityModified force fieldFf99 force fieldMolecular dynamics simulationsSmall model systemsMolecular dynamicsAMBER packageModel peptidesDynamics simulationsAlpha-helical conformationConformationFf99Beta-hairpinStructural dataStructural behaviorSample structureSmall peptidesFf94TransferExperimental dataModel system
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