Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

Claudio Morgado; Mark A. Vincent; Ian H. Hillier; Xiao Shan

doi:10.1039/B615263E

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Physical Chemistry Chemical Physics

Issue 4, 2007

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Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

Claudio Morgado , Mark A. Vincent , Ian H. Hillier and Xiao Shan

Phys. Chem. Chem. Phys., 2007, 9, 448-451

DOI: 10.1039/B615263E
Received 19 Oct 2006, Accepted 23 Nov 2006
First published on the web 06 Dec 2006

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The DFT-D method is shown to yield interaction energies between biologically important groups to an accuracy comparable to that obtained using state-of-the-art ab initio methods.

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Structures optimized at the DFT-D level
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Physical Chemistry Chemical Physics

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

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