Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

G. Cisneros; S. Na-Im Tholander; O. Parisel; T. Darden; D. Elking; L. Perera; J.-P. Piquemal

Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

G. Cisneros ¹ S. Na-Im Tholander ² O. Parisel ² T. Darden ³ D. Elking ³ L. Perera ³ J.-P. Piquemal ²

1 Wayne State University [Detroit]

2 LCT - Laboratoire de chimie théorique

3 NIEHS - National Institute of Environmental Health Sciences

Document type :

Journal articles

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-02126814
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 10:44:12 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:12 AM

Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

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Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding

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