Calculation of protein–ligand binding affinities based on a fragment quantum mechanical method-Reference-Cited by-同舟云学术

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Calculation of protein–ligand binding affinities based on a fragment quantum mechanical method

Published:2015 Issue:129 Volume:5 Page:107020-107030
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Liu Jinfeng¹²³⁴⁵,Wang Xianwei⁶⁷⁸⁹¹⁰,Zhang John Z. H.¹²³⁴⁵,He Xiao¹²³⁴⁵

Affiliation:

1. State Key Laboratory of Precision Spectroscopy

2. Institute of Theoretical and Computational Science

3. College of Chemistry and Molecular Engineering

4. East China Normal University

5. Shanghai

6. Center for Optics & Optoelectronics Research

7. College of Science

8. Zhejiang University of Technology

9. Hangzhou

10. China

Abstract

An efficient fragment-based quantum mechanical method has been successfully applied for reliable prediction of protein–ligand binding affinities.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/RA/C5RA20185C

Reference75 articles.

1. Calculation of Host–Guest Binding Affinities Using a Quantum-Mechanical Energy Model

2. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

3. AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

4. Energy functions for peptides and proteins. I. Derivation of a consistent force field including the hydrogen bond from amide crystals

5. Molecular mechanics methods for predicting protein–ligand binding

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