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Charge-Changing Perturbations and Path Sampling via Classical Molecular Dynamic Simulations of Simple Guest–Host Systems
[Image: see text] Currently, two different methods dominate the field of biomolecular free-energy calculations for the prediction of binding affinities. Pathway methods are frequently used for large ligands that bind on the surface of a host, such as protein–protein complexes. Alchemical methods, on...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7726903/ https://www.ncbi.nlm.nih.gov/pubmed/33136389 http://dx.doi.org/10.1021/acs.jctc.0c00719 |