Density Functional Theory-Based Molecula
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Carloni, Paolo
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Article
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2002
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John Wiley and Sons
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English
⚖ 221 KB
👁 1 views
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 illust