QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

Hatice Gökcan; Eric Kratz; Thomas Darden; Jean-Philip Piquemal; G. Andrés Cisneros

doi:10.1021/acs.jpclett.8b01412

Journal articles

QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

Hatice Gökcan ¹ Eric Kratz ¹ Thomas Darden ² Jean-Philip Piquemal ³ G. Andrés Cisneros ¹

1 UNT - University of North Texas

2 NIEHS-NIH - National Institute of Environmental Health Sciences [Durham]

3 LCT - Laboratoire de chimie théorique

Keywords : QM/MM Quantum chemistry Quantum chemistry calculations Force fields Molecular dynamics

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-02126841
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 11:50:24 PM
Last modification on : Tuesday, December 24, 2019 - 12:40:07 PM

QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

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QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

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