Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field-Reference-Cited by-同舟云学术

Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field

Published:2010-03-01 Issue:4 Volume:6 Page:1181-1198
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Baker Christopher M.¹,Lopes Pedro E. M.¹,Zhu Xiao¹,Roux Benoît¹,MacKerell Alexander D.¹

Affiliation:

1. Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, 20 Penn Street, Baltimore, Maryland 21201, and the Department of Biochemistry and Molecular Biology, The University of Chicago, 929 East 57th Street, Chicago, Illinois 60637

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct9005773

Reference82 articles.

1. Electronic Circular Dichroism Spectroscopy of 1-(R)-Phenylethanol: The “Sector Rule” Revisited and an Exploration of Solvent Effects

2. Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation

3. Molecular Dynamics Simulations of the Complete Satellite Tobacco Mosaic Virus

4. Molecular Dynamics of Acetylcholinesterase Dimer Complexed with Tacrine

5. Absolute comparison of simulated and experimental protein-folding dynamics

Cited by 130 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. Understanding self-assembly mechanisms in supramolecular fiber materials through multiscale simulation;Polymer;2024-05

2. FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation;The Journal of Physical Chemistry B;2024-05-01

3. High-strong-ductile magnesium alloys by interactions of nanoscale quasi-long period stacking order unit with twin;Journal of Magnesium and Alloys;2024-02

4. Polarizable AMOEBA Model for Simulating Mg²⁺·Protein·Nucleotide Complexes;Journal of Chemical Information and Modeling;2023-12-05

5. Something for nothing: improved solvation free energy prediction with $${\Delta }$$-learning;Theoretical Chemistry Accounts;2023-10