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Enhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering
[Image: see text] With a view to improving the consistency of free energy perturbation calculations in Monte Carlo simulations of protein–ligand complexes, we have implemented the replica exchange with solute tempering (REST) method in the MCPRO software. By augmenting the standard REST approach wit...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985685/ https://www.ncbi.nlm.nih.gov/pubmed/24803853 http://dx.doi.org/10.1021/ct400989x |