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Alan Mathiowetz

3 results in Authors: Alan Mathiowetz

Theoretical and Computational Chemistry

Broadening the scope of binding free energy calculations using a Separated Topologies approach

Hannah M. Baumann, Eric Dybeck, Christopher Lee McClendon, Frank C. Pickard IV, Vytautas Gapsys, Laura Pérez-Benito, David F. Hahn, Gary Tresadern, Alan M. Mathiowetz, David L. Mobley

Version 1 posted 10 March 2023

844

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2

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Theoretical and Computational Chemistry

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

Version 1 posted 24 December 2020

1,195

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Theoretical and Computational Chemistry

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan Mathiowetz, Benjamin Burke, Robert Kumpf, Brajesh Rai, Geoffrey Wood, Frank Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang

Version 3 posted 09 November 2023

898

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