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



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



Biophysical Journal 91(8): 2798-2814



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. A number of features are implemented to improve the accuracy and enhance the convergence of the calculations.

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Accession: 011719308

Download citation: RISBibTeXText

PMID: 16844742

DOI: 10.1529/biophysj.106.084301


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