Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides-Reference-Cited by-同舟云学术

Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides

Published:2012-01-17 Issue:2 Volume:8 Page:661-676
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Verstraelen Toon¹,Pauwels Ewald¹,De Proft Frank²,Van Speybroeck Veronique¹,Geerlings Paul²,Waroquier Michel¹

Affiliation:

1. Center For Molecular Modeling, Ghent University, Technologiepark 903, 9050 Zwijnaarde, Belgium (Member of the QCMM Ghent-Brussels Alliance Group)

2. Department of General Chemistry (ALGC), Free University of Brussels−VUB, Pleinlaan 2, 1050 Brussels, Belgium (Member of the QCMM Ghent-Brussels Alliance Group)

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200512e

Reference68 articles.

1. Electrostatics in computational protein design

2. PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions

3. Darwinian biophysics: Electrostatics and evolution in the kinetics of molecular binding

4. On the role of electrostatics in protein–protein interactions

5. A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds: Implications for Enzymatic Catalysis

Cited by 64 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. QM/CG-MM: Systematic Embedding of Quantum Mechanical Systems in a Coarse-Grained Environment with Accurate Electrostatics;The Journal of Physical Chemistry A;2024-07-17

2. Density-Derived Electrostatic and Chemical Methods;Comprehensive Computational Chemistry;2024

3. Unifying Charge-Flow Polarization Models;Journal of Chemical Theory and Computation;2023-06-27

4. Machine Learning Interatomic Potentials and Long-Range Physics;The Journal of Physical Chemistry A;2023-02-21

5. In silicocharacterization of nanoparticles;Physical Chemistry Chemical Physics;2023