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Small Molecule Binding to Proteins: Affinity and Binding/Unbinding Dynamics from Atomistic Simulations
Author(s) -
Huang Danzhi,
Caflisch Amedeo
Publication year - 2011
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201100237
Subject(s) - molecular dynamics , fkbp , kinetics , dynamics (music) , chemistry , exponential function , statistical physics , computational biology , computer science , computational chemistry , physics , biology , biochemistry , mathematics , acoustics , mathematical analysis , quantum mechanics
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.