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Small molecule binding to proteins: affinity and binding/unbinding dynamics from atomistic simulations


Huang, D; Caflisch, A (2011). Small molecule binding to proteins: affinity and binding/unbinding dynamics from atomistic simulations. ChemMedChem, 6(9):1578-1580.

Abstract

A dynamic situation! Molecular dynamics simulations at equilibrium are shown to correctly identify the binding mode of dimethyl sulfoxide in the rotamase FKBP without using any experimental information or bias. Furthermore, both the binding and unbinding kinetics were found to have a double-exponential time dependence.

Abstract

A dynamic situation! Molecular dynamics simulations at equilibrium are shown to correctly identify the binding mode of dimethyl sulfoxide in the rotamase FKBP without using any experimental information or bias. Furthermore, both the binding and unbinding kinetics were found to have a double-exponential time dependence.

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Additional indexing

Item Type:Journal Article, not_refereed, original work
Communities & Collections:04 Faculty of Medicine > Department of Biochemistry
07 Faculty of Science > Department of Biochemistry
Dewey Decimal Classification:570 Life sciences; biology
Uncontrolled Keywords:General Pharmacology, Toxicology and Pharmaceutics, Organic Chemistry, Molecular Medicine
Date:2011
Deposited On:04 Nov 2011 07:24
Last Modified:18 Aug 2018 01:14
Publisher:Wiley-Blackwell
ISSN:1860-7179
OA Status:Closed
Publisher DOI:https://doi.org/10.1002/cmdc.201100237
PubMed ID:21674810

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