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

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

Research output: Contribution to journal › Article › peer-review

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. © the Owner Societies.

Original language	English
Pages (from-to)	448-451
Number of pages	3
Journal	Physical Chemistry Chemical Physics
Volume	9
Issue number	4
DOIs	https://doi.org/10.1039/b615263e
Publication status	Published - 2007

Keywords

ACID BASE-PAIRS
LIMIT INTERACTION ENERGIES
DENSITY-FUNCTIONAL THEORY
BASIS-SET CALCULATIONS
AB-INITIO
STABILIZATION ENERGIES
STACKED
STRUCTURES
POTENTIAL-ENERGY
CCSD(T) LEVELS
MP2

Access to Document

10.1039/b615263e

Cite this

@article{0820bff1548f41f58fe09955efe1742d,

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

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. {\textcopyright} the Owner Societies.",

keywords = "ACID BASE-PAIRS, LIMIT INTERACTION ENERGIES, DENSITY-FUNCTIONAL THEORY, BASIS-SET CALCULATIONS, AB-INITIO, STABILIZATION ENERGIES, STACKED, STRUCTURES, POTENTIAL-ENERGY, CCSD(T) LEVELS, MP2",

author = "Claudio Morgado and Vincent, {Mark A.} and Hillier, {Ian H.} and Xiao Shan",

note = "Morgado, Claudio Vincent, Mark A. Hillier, Ian H. Shan, Xiao 16 ROYAL SOC CHEMISTRY CAMBRIDGE 127DB",

year = "2007",

doi = "10.1039/b615263e",

language = "English",

volume = "9",

pages = "448--451",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",