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Efficient Implementation of Constant pH Molecular Dynamics on Modern Graphics Processors
The treatment of pH sensitive ionization states for titratable residues in proteins is often omitted from molecular dynamics (MD) simulations. While static charge models can answer many questions regarding protein conformational equilibrium and protein-ligand interactions, pH-sensitive phenomena suc...
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| Pubblicato in: | J Comput Chem |
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| Autori principali: | , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2016
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4981528/ https://ncbi.nlm.nih.gov/pubmed/27405884 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24435 |
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