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Abstract
This paper reports a GPU-accelerated implementation and testing data of the generalized Born based continuous constant pH molecular dynamics method in the Amber package.
GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations
25 October 2019, Version 2
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.
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Now Published
GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations [opens in a new tab]
Robert C. Harris, Jana Shen journal article
Journal of Chemical Information and Modeling , Volume 59, Issue 11
Online publication date: Oct 29, 2019
Version History
Oct 25, 2019 Version 2
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Funding
National Institutes of Health
Author’s competing interest statement
Jana Shen is a founder of ComputChem LLC.