Author

E. Vazquez Montelongo

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Biophysics· 1

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Approach:deep learning· 1 Research Focus:protein folding & dynamics· 1 Assay:protein structure· 1 Approach:statistical model· 1

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J. A. Harris· 1 shared J. A. Henderson· 1 shared J. Shen· 1 shared R. Liu· 1 shared V. Martins de Oliveira· 1 shared

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2022-2022 · peak 1/yr

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1 shared paperBiophysics

J. A. Harris

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1 paper

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BiophysicsbioRxivJun 4, 2022

GPU-Accelerated All-atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber

J. A. Harris, R. Liu, V. Martins de Oliveira…·J. Shen

This paper introduces a GPU-accelerated all-atom continuous constant pH MD method with PME electrostatics in Amber22, validated on six proteins with improved pKa accuracy and biological relevance.

DOI 10.1021/acs.jctc.2c00586

protein structuredeep learning

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