Issue 4, 2007
From the journal:

Physical Chemistry Chemical Physics

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

Claudio Morgado,a   Mark A. Vincent,a   Ian H. Hillier*a  and  Xiao Shana  

* Corresponding authors

a School of Chemistry, University of Manchester, Oxford Rd., Manchester, UK
E-mail: Ian.Hillier@Manchester.ac.uk
Fax: 44 161 275 4734
Tel: 44 161 275 4686

Abstract

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.

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

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Article information

DOI
https://doi.org/10.1039/B615263E
Article type
Paper
Submitted
19 Oct 2006
Accepted
23 Nov 2006
First published
06 Dec 2006

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

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

C. Morgado, M. A. Vincent, I. H. Hillier and X. Shan, Phys. Chem. Chem. Phys., 2007, 9, 448 DOI: 10.1039/B615263E

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