Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes-Reference-Cited by-同舟云学术

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

Published:2011-02-11 Issue:3 Volume:7 Page:790-797
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Faver John C.¹,Benson Mark L.¹,He Xiao¹,Roberts Benjamin P.¹,Wang Bing¹,Marshall Michael S.²,Kennedy Matthew R.²,Sherrill C. David²,Merz Kenneth M.¹

Affiliation:

1. Quantum Theory Project, The University of Florida, 2328 New Physics Building, P.O. Box 118435, Gainesville, Florida 32611-8435, United States

2. Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100563b

Reference59 articles.

1. Calculation of Protein-Ligand Binding Affinities

2. Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps

3. Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

4. Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

5. Let’s not forget tautomers

Cited by 126 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. Ab initio dispersion potentials based on physics-based functional forms with machine learning;The Journal of Chemical Physics;2024-05-08

2. An efficient method by combining different basis sets and SAPT levels;Journal of Computational Chemistry;2024-05-04

3. Comparison of Density-Functional Theory Dispersion Corrections for the DES15K Database;The Journal of Physical Chemistry A;2023-10-04

4. A quantitative assessment of deformation energy in intermolecular interactions: How important is it?;The Journal of Chemical Physics;2023-06-23

5. High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs;Journal of Chemical Information and Modeling;2023-05-01