## 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. 91:2798โ2814 (20
โฆ LIBER โฆ
A relative free energy calculation method with ion screening effect using molecular dynamics simulation
โ Scribed by K. Tazaki; J. Doi
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 584 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0263-7855
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A new method for calculating the total conformational free energy of proteins in water solvent is presented. The method consists of a relatively brief simulation by molecular dynamics with explicit solvent (ES) molecules to produce a set of microstates of the macroscopic conformation. Conformational