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Alan M. Mathiowetz

2 results in Authors: Alan M. 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

932

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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

1,315

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