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Shae-Lynn J. Lahey
Shae-Lynn J. Lahey
Memorial University of Newfoundland
Molecular dynamics
Intramolecular force
Potential energy
Chemistry
Chemical physics
4
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42
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Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments.
2020
Journal of Chemical Information and Modeling
Shae-Lynn J. Lahey
Tu Nguyen Thien Phuc
Christopher N. Rowley
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Flexible fitting of small-molecules into electron microscopy maps using molecular dynamics simulations with Neural Network Potentials.
2020
Journal of Chemical Information and Modeling
John W. Vant
Shae-Lynn J. Lahey
Kalyanashis Jana
Mrinal Shekhar
Daipayan Sarkar
Barbara H. Munk
Ulrich Kleinekathöfer
Sumit Mittal
Christopher N. Rowley
Abhishek Singharoy
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Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments
2020
ChemRxiv
Shae-Lynn J. Lahey
Tu Nguyen Thien Phuc
Christopher N. Rowley
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Citations (2)
Simulating Protein-Ligand Binding with Neural Network Potentials
2020
Chemical Science
Shae-Lynn J. Lahey
Christopher N. Rowley
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Citations (26)
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