A Combined QM/MM Approach to Protein−Ligand Interactions: Polarization Effects of the HIV-1 Protease on Selected High Affinity Inhibitors-Reference-Cited by-同舟云学术

A Combined QM/MM Approach to Protein−Ligand Interactions: Polarization Effects of the HIV-1 Protease on Selected High Affinity Inhibitors

Published:2004-12-01 Issue:27 Volume:47 Page:6673-6680
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Hensen Christian¹,Hermann Johannes C.¹,Nam Kwangho¹,Ma Shuhua¹,Gao Jiali¹,Höltje Hans-Dieter¹

Affiliation:

1. Institut für Pharmazeutische Chemie, Heinrich-Heine-Universität, Universitätsstrasse 1, 40225 Düsseldorf, Germany, and Department of Chemistry and Supercomputing Institute, Digital Technology Center, University of Minnesota, Minneapolis, Minnesota 55455

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/jm0497343

Reference36 articles.

1. The Many Roles of Computation in Drug Discovery

2. A Quantum Mechanics-Based Scoring Function: Study of Zinc Ion-Mediated Ligand Binding

3. Free energy calculations: Applications to chemical and biochemical phenomena

4. A new method for predicting binding affinity in computer-aided drug design

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