General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field-Reference-Cited by-同舟云学术

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

Published:2015-05-12 Issue:6 Volume:11 Page:2609-2618
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wang Qiantao,Rackers Joshua A.¹,He Chenfeng,Qi Rui,Narth Christophe²,Lagardere Louis²,Gresh Nohad²,Ponder Jay W.³,Piquemal Jean-Philip²,Ren Pengyu

Affiliation:

1. Computational and Molecular Biophysics Program, Division of Biology & Biomedical Sciences, Washington University in St. Louis, St. Louis, Missouri 63110, United States

2. Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Paris 06, UMR 7616, Case Courrier 137, 4 Place Jussieu, F-75005 Paris, France

3. Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri 63130, United States

Funder

Division of Chemistry

Commissariat Général à l'Investissement

Welch Foundation

Agence Nationale de la Recherche

Cancer Prevention and Research Institute of Texas

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00267

Reference46 articles.

1. Die Berechnung optischer und elektrostatischer Gitterpotentiale

2. Particle mesh Ewald: AnN⋅log(N) method for Ewald sums in large systems

3. New tricks for modelers from the crystallography toolkit: the particle mesh Ewald algorithm and its use in nucleic acid simulations

4. An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations

Cited by 95 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Dissociation of HBr in Water Clusters Based on a Hybrid Density Functional Approach;The Journal of Physical Chemistry A;2024-08-09

2. Unveiling the energetic complexity of noncovalent interactions in halogenated dimers;International Journal of Quantum Chemistry;2024-07-11

3. Ab initio dispersion potentials based on physics-based functional forms with machine learning;The Journal of Chemical Physics;2024-05-08

4. Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals;The Journal of Chemical Physics;2024-05-07

5. The Energetic Origins of Pi–Pi Contacts in Proteins;Journal of the American Chemical Society;2023-11-02