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Force Field

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3 results in Keywords: Force Field

Physical Chemistry

Potential-Energy Surfaces Sampled in Cremer–Pople Coordinates and Represented by Common Force Field Functionals for Small-cyclic Molecules

Evangelia Charvati, Huai Sun

Version 1 posted 28 December 2022

208

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Theoretical and Computational Chemistry

Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds

Joel Bowman, Qi Yu, Chen Qu, Paul Houston, Riccardo Conte, Apurba Nandi

Version 1 posted 28 March 2023

267

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Theoretical and Computational Chemistry

SE(3) Equivariant Topologies for Structure-based Drug Discovery

Alvaro Prat, Hisham Abdel Aty, Aurimas Pabrinkis, Orestis Bastas, Tanya Paquet, Gintautas Kamuntavičius, Roy Tal

Version 1 posted 18 October 2024

454

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