Continuum Treatment of Long-Range Interactions in Free Energy Calculations. Application to Protein−Ligand Binding.-Reference-Cited by-同舟云学术

Continuum Treatment of Long-Range Interactions in Free Energy Calculations. Application to Protein−Ligand Binding.

Published:1997-10-01 Issue:41 Volume:101 Page:8349-8362
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Simonson Thomas¹,Archontis Georgios¹,Karplus Martin¹

Affiliation:

1. Laboratoire de Biologie Structurale (CNRS), IGBMC, 1 rue Laurent Fries, 67404 Illkirch (C.U. de Strasbourg), France, Laboratoire de Chimie Biophysique, Institut Le Bel, 4 rue Blaise Pascal, Université Louis Pasteur, 67000 Strasbourg, France, and Department of Chemistry, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp9711499

Reference83 articles.

1. Theory of Protein Titration Curves. I. General Equations for Impenetrable Spheres

2. Calculation of the electric potential in the active site cleft due to α-helix dipoles

3. The modelling of electrostatic interactions in the function of globular proteins

4. Classical Electrostatics in Biology and Chemistry

Cited by 113 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. Alchemical Free Energy Calculations on Membrane-Associated Proteins;Journal of Chemical Theory and Computation;2023-10-30

2. Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization;Methods in Molecular Biology;2020

3. Computational chemistry in drug lead discovery and design;International Journal of Quantum Chemistry;2018-09-24

4. Probing the stereospecificity of tyrosyl- and glutaminyl-tRNA synthetase with molecular dynamics;Journal of Molecular Graphics and Modelling;2017-01

5. Redesigning the stereospecificity of tyrosyl-tRNA synthetase;Proteins: Structure, Function, and Bioinformatics;2016-01-07