✦ LIBER ✦

Density Functional Theory-Based Molecular Dynamics of Biological Systems

✍ Scribed by Carloni, Paolo

Publisher: John Wiley and Sons
Year: 2002
Tongue: English
Weight: 221 KB
Volume: 21
Category: Article
ISSN: 1611-020X
DOI: 10.1002/1521-3838(200207)21:2<166::aid-qsar166>3.0.co;2-3

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✦ Synopsis

Density functional theory based molecular dynamics (DFT-MD), play an increasingly important role for the modeling of biological systems. Here we outline the principles of the DFT-MD method. Subsequently, we present selected applications in nucleic acid and enzyme chemistry, which are meant to illustrate the power and current limitations of the DFT-MD method for biomolecular simulation.

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