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Parallelized-over-parts computation of absolute binding free energy with docking and molecular dynamics

✍ Scribed by Jayachandran, Guha; Shirts, Michael R.; Park, Sanghyun; Pande, Vijay S.

Book ID: 118182340
Publisher: American Institute of Physics
Year: 2006
Tongue: English
Weight: 432 KB
Volume: 125
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.2221680

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## Abstract The standard (absolute) binding free energy of the antibiotic sparsomycin with the 50S bacteria ribosomal subunit is calculated using molecular dynamics (MD) free energy perturbation (FEP) simulations with restraining potentials developed by Wang __et al.__ [Biophys. J. 91:2798–2814 (20