[gmx-users] Paper may be of interest to some people here ...

Dallas Warren dallas.warren at vcp.monash.edu.au
Fri Dec 10 00:19:05 CET 2004

Journal of Computational Chemistry
Volume 25, Issue 13, Pages 1551-1676 (October 2004)
Empirical force fields for biological macromolecules: Overview and issues 
(p 1584-1604)
Alexander D. Mackerell Jr.

Empirical force field-based studies of biological macromolecules are 
becoming a common tool for investigating their structure-activity 
relationships at an atomic level of detail. Such studies facilitate 
interpretation of experimental data and allow for information not readily 
accessible to experimental methods to be obtained. A large part of the 
success of empirical force field-based methods is the quality of the force 
fields combined with the algorithmic advances that allow for more accurate 
reproduction of experimental observables. Presented is an overview of the 
issues associated with the development and application of empirical force 
fields to biomolecular systems. This is followed by a summary of the force 
fields commonly applied to the different classes of biomolecules; proteins, 
nucleic acids, lipids, and carbohydrates. In addition, issues associated 
with computational studies on heterogeneous biomolecular systems and the 
transferability of force fields to a wide range of organic molecules of 
pharmacological interest are discussed

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9083
When the only tool you own is a hammer, every problem begins to resemble a nail.

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