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GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pK(a) Predictions with Single-pH Simulations
We present a GPU implementation of the continuous constant pH molecular dynamics (CpHMD) based on the most recent generalized Born implicit-solvent model in the pmemd engine of the Amber molecular dynamics package. To test the accuracy of the tool for rapid pK(a) predictions, a series of 2-ns single...
Gardado en:
| Publicado en: | J Chem Inf Model |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2019
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6934042/ https://ncbi.nlm.nih.gov/pubmed/31661616 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00754 |
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