| QM/MM approaches in medicinal chemistry research. | |
| | |
MedLine Citation:
|
PMID: 19929827 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
|
One of the goals of medicinal chemistry concerns the ability to compute protein-ligand interactions based on the structural knowledge of the receptor. To this end, the majority of current approaches incorporate classical force field potentials to describe receptor-ligand interactions. One of the most critical problems of standard molecular mechanics (MM) force fields is their fixed-charge treatment of electrostatic interactions. Two problems are derived from this approximation, polarization and charge transfer. As an immediate step in computational complexity, it seems natural to incorporate Quantum Mechanics (QM) within a hybrid QM/MM approach, which has shown to be a useful tool to describe structural and mechanistic aspects of chromophores and prosthetic residues in proteins. In this review, we describe specifically the role of QM/MM methods and their various applications to computational drug design and medicinal chemistry research in general. |
| | |
Authors:
|
Lochana C Menikarachchi; José A Gascón |
Related Documents
:
|
22261947 - Development and implementation of a comprehensive heparin-induced thrombocytopenia reco... 8759627 - Bioisosterism as a molecular diversity descriptor: steric fields of single "topomeric" ... 8732307 - Growth factors: potential for the management of solid epithelial tumours. 21760837 - The hard work of self-management: living with chronic knee pain. 19822007 - On managing complex adaptive systems motivated by biosystems application to infections. 13460717 - Facts and fallacies on industrial poisoning. |
Publication Detail:
|
Type: Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S.; Review |
Journal Detail:
|
Title: Current topics in medicinal chemistry Volume: 10 ISSN: 1873-4294 ISO Abbreviation: Curr Top Med Chem Publication Date: 2010 |
Date Detail:
|
Created Date: 2010-04-08 Completed Date: 2010-09-16 Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 101119673 Medline TA: Curr Top Med Chem Country: Netherlands |
Other Details:
|
Languages: eng Pagination: 46-54 Citation Subset: IM |
Affiliation:
|
Department of Chemistry, University of Connecticut, 55 North Eagleville Rd, Unit 3060, Storrs, CT 06269, USA. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
Chemistry, Pharmaceutical Computer-Aided Design Drug Design Ligands Models, Chemical* Pharmaceutical Preparations / chemistry* Quantum Theory* |
| Chemical | |
Reg. No./Substance:
|
0/Ligands; 0/Pharmaceutical Preparations |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: 3D-QSAR in Drug Design - A Review.
Next Document: Hydrophobicity--shake flasks, protein folding and drug discovery.