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GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations

preprint
revised on 24.10.2019 and posted on 25.10.2019 by Robert C. Harris, Jana Shen, Yandong Huang
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.

Funding

National Institutes of Health

History

Email Address of Submitting Author

jana.shen@rx.umaryland.edu

Institution

University of Maryland School of Pharmacy

Country

USA

ORCID For Submitting Author

0000-0002-3234-0769

Declaration of Conflict of Interest

Jana Shen is a founder of ComputChem LLC.

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