Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model - researchr publication

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James S. Peerless, Albert L. Kwansa, Branden S. Hawkins, Ralph C. Smith, Yaroslava G. Yingling. Uncertainty Quantification and Sensitivity Analysis of Partial Charges on Macroscopic Solvent Properties in Molecular Dynamics Simulations with a Machine Learning Model. Journal of Chemical Information and Computer Sciences, 61(4):1745-1761, 2021. [doi]

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