Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials-Reference-Cited by-同舟云学术

Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials

Published:2015-11-16 Issue:12 Volume:11 Page:5555-5572
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hagler A. T.¹²

Affiliation:

1. Department of Chemistry University of Massachusetts, Amherst, Massachusetts 01003, United States

2. Shifa Biopharm, Shifa Biomedical Corporation, Malvern, Pennsylvania 19355, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00666

Reference139 articles.

1. The electronic structure of the purine-pyrimidine pairs of DNA

2. Quantum mechanical approach to the conformational analysis of macromolecules in ground and excited states

3. Atomic electron populations for some simple molecules

4. Energy parameters in polypeptides. III. Semiempirical molecular orbital calculations for hydrogen-bonded model peptides

5. Energy parameters in polypeptides. IV. Semiempirical molecular orbital calculations of conformational dependence of energy and partial charge in di- and tripeptides

Cited by 32 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. Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning;Journal of Chemical Theory and Computation;2024-05-14

2. Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties;Journal of Chemical Theory and Computation;2024-01-19

3. Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions;The Journal of Physical Chemistry A;2024-01-17

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

5. A General Picture of Cucurbit[8]uril Host–Guest Binding: Recalibrating Bonded Interactions;Molecules;2023-03-31