Noncovalent interactions in biochemistry

0367952 - ÚOCHB 2012 RIV US eng J - Journal Article
Riley, Kevin Eugene - Hobza, Pavel
Noncovalent interactions in biochemistry.
Wiley Interdisciplinary Reviews - Computational Molecular Science. Roč. 1, č. 1 (2011), s. 3-17. ISSN 1759-0876. E-ISSN 1759-0884
R&D Projects: GA MŠMT LC512
Grant - others:NSF EPSCORE(US) EPS-0701525; Korea Science and Engineering Foundation(KR) R32-2008-000-10180-0
Institutional research plan: CEZ:AV0Z40550506
Keywords : noncovalent interactions * WFT calculations * DFT calculations * applications
Subject RIV: CF - Physical ; Theoretical Chemistry

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.
Permanent Link: http://hdl.handle.net/11104/0202447