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Noncovalent interactions in biochemistry

SYSNO ASEP	0367952
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Noncovalent interactions in biochemistry
Author(s)	Riley, Kevin Eugene (UOCHB-X) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	2
Source Title	Wiley Interdisciplinary Reviews - Computational Molecular Science - ISSN 1759-0876 Roč. 1, č. 1 (2011), s. 3-17
Number of pages	15 s.
Language	eng - English
Country	US - United States
Keywords	noncovalent interactions ; WFT calculations ; DFT calculations ; applications
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000295991000002
DOI	10.1002/wcms.8
Annotation	Noncovalent interactions are known to play a key role in biochemistry. The knowledge of stabilization (relative) energies and their components is very important for understanding the nature of these interactions. Accurate and benchmark data on interaction (relative) energies and structures can be obtained from coupledcluster with single and double and perturbative triple excitations [CCSD(T)] calculations with extended basis of atomic orbitals or even at the complete basis set limit. These methods cannot be, however, used for systems larger than about 50 atoms. In this contribution, the applicability and performance of various recently introduced wavefunction and density functional methods are examined in detail.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2012

Number of the records: 1