Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations.

Pan, Albert C

Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations. [electronic resource] - Journal of chemical theory and computation Jul 2017 - 3372-3377 p. digital

Publication Type: Journal Article

1549-9626

10.1021/acs.jctc.7b00172 doi


Binding Sites
Crystallography, X-Ray
Molecular Dynamics Simulation
Pharmaceutical Preparations--chemistry
Protein Binding
Sirolimus--chemistry
Tacrolimus--chemistry
Tacrolimus Binding Proteins--chemistry
Thermodynamics