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Estimating the Roles of Protonation and Electronic Polarization in Absolute Binding Affinity Simulations
Accurate prediction of binding free energies is critical to streamlining the drug development and protein design process. With the advent of GPU acceleration, absolute alchemical methods, which simulate the removal of ligand electrostatics and van der Waals interactions with the protein, have become...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8254375/ https://ncbi.nlm.nih.gov/pubmed/33764050 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01305 |
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