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Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites

We present a new approach to more accurately and efficiently compute the absolute binding free energy for receptor–ligand complexes. Currently, the double decoupling method (DDM) and the potential of mean force method (PMF) are widely used to compute the absolute binding free energy of biomolecular...

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Pubblicato in:J Chem Theory Comput
Autori principali: Cruz, Jeffrey, Wickstrom, Lauren, Yang, Danzhou, Gallicchio, Emilio, Deng, Nanjie
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2020
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC7269639/
https://ncbi.nlm.nih.gov/pubmed/32101691
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01119
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