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Theoretical and Computational Chemistry

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constant pH molecular dynamics

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2 results in Keywords: constant pH molecular dynamics

Theoretical and Computational Chemistry

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

Robert C. Harris, Jana Shen, Yandong Huang

Version 2 posted 25 October 2019

971

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Theoretical and Computational Chemistry

Protein pKa prediction with machine learning

Zhitao Cai, Fangfang Luo, Yongxian Wang, Enling Li, Yandong Huang

Version 2 posted 04 October 2021

666

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