Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities-Reference-Cited by-同舟云学术

Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities

Published:2017-03-06 Issue:8 Volume:18 Page:898-905
ISSN:1439-4235
Container-title:ChemPhysChem
language:en
Short-container-title:ChemPhysChem

Author:

Ehrlich Stephan¹,Göller Andreas H.²,Grimme Stefan¹^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry; Institut für Physikalische und Theoretische Chemie der Universität Bonn; Beringstr. 4 53115 Bonn Germany

2. Bayer Pharma AG, Drug Discovery-Chemical Research; Wuppertal Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Atomic and Molecular Physics, and Optics

Reference54 articles.

1. Healthy skepticism: assessing realistic model performance

2. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

3. Absolute Binding Free Energies: A Quantitative Approach for Their Calculation

4. Efficient Determination of Protein–Protein Standard Binding Free Energies from First Principles

5. Sensitivity in Binding Free Energies Due to Protein Reorganization

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