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Strain energy

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3 results in Keywords: Strain energy

Theoretical and Computational Chemistry

Simulating Protein-Ligand Binding with Neural Network Potentials

Shae-Lynn Lahey, Christopher Rowley

Version 1 posted 29 November 2019

769

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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

1,346

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Physical Chemistry

Accurate theoretical evaluation of strain energy of all-carboatomic ring (cyclo[2n]carbon), boron nitride ring, and cyclic polyacetylene

Tian Lu, Zeyu Liu, Qinxue Chen

Version 1 posted 10 June 2022

408

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