Title : Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials.

Pub. Date : 2006 Oct 15

PMID : 16844742






1 Functional Relationships(s)
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1 The absolute (standard) binding free energy of eight FK506-related ligands to FKBP12 is calculated using free energy perturbation molecular dynamics (FEP/MD) simulations with explicit solvent. Tacrolimus FKBP prolyl isomerase 1A pseudogene 4 Homo sapiens