title: Small molecule binding to proteins: affinity and binding/unbinding dynamics from atomistic simulations.
authors.affiliation: Department of Biochemistry, University of Zürich, Winterthuererstrasse 190, 8057 Zürich, Switzerland. dhuang@bioc.uzh.ch
authors.forename: Danzhi
authors.initials: D
authors.lastname: Huang
authors.forename: Amedeo
authors.initials: A
authors.lastname: Caflisch
mesh_terms: D003205:Computing Methodologies; D018360:Crystallography, X-Ray; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D006801:Humans; D007700:Kinetics; D009682:Magnetic Resonance Spectroscopy; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D022021:Tacrolimus Binding Proteins / Q000032:analysis* / Q000737:chemistry / Q000378:metabolism
chemical_list: D022021:Tacrolimus Binding Proteins; D004121:Dimethyl Sulfoxide