Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields-Reference-Cited by-同舟云学术

Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Published:2018-10-03 Issue:11 Volume:14 Page:5553-5566
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Ghahremanpour Mohammad Mehdi¹,van Maaren Paul J.¹,Caleman Carl²³,Hutchison Geoffrey R.⁴^ORCID,van der Spoel David¹^ORCID

Affiliation:

1. Uppsala Center for Computational Chemistry, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden

2. Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden

3. Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron, DE-22607 Hamburg, Germany

4. Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States

Funder

Vetenskapsr?det

Helmholtz-Gemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00430

Reference110 articles.

1. Polarization effects in molecular mechanical force fields

2. Including Charge Penetration Effects in Molecular Modeling

3. Towards phase transferable potential functions: Methodology and application to nitrogen

4. Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials

5. Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations

Cited by 26 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. Density-Derived Electrostatic and Chemical Methods;Comprehensive Computational Chemistry;2024

2. TrIP─Transformer Interatomic Potential Predicts Realistic Energy Surface Using Physical Bias;Journal of Chemical Theory and Computation;2023-12-27

3. Revisiting theN(N + 1)/2‐sites‐type Gaussian charge model for permutationally invariant polynomial fitting of global molecular tensor surfaces;International Journal of Quantum Chemistry;2023-02-23

4. An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation;Journal of Chemical Information and Modeling;2023-01-11

5. Synthesis, substitution kinetics, DNA/BSA binding and cytotoxicity of tridentate N^E^N (E = NH, O, S) pyrazolyl palladium(II) complexes;JBIC Journal of Biological Inorganic Chemistry;2022-10-05