Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo

[Image: see text] The sampling problem is one of the most widely studied topics in computational chemistry. While various methods exist for sampling along a set of reaction coordinates, many require system-dependent hyperparameters to achieve maximum efficiency. In this work, we present an alchemica...

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Detalles Bibliográficos
Autores principales: Suruzhon, Miroslav, Bodnarchuk, Michael S., Ciancetta, Antonella, Wall, Ian D., Essex, Jonathan W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202307/
https://www.ncbi.nlm.nih.gov/pubmed/35588256
http://dx.doi.org/10.1021/acs.jctc.1c01198

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202307/
https://www.ncbi.nlm.nih.gov/pubmed/35588256
http://dx.doi.org/10.1021/acs.jctc.1c01198

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