Počet záznamů: 1

Noncovalent interactions in biochemistry

  1. 1.
    0367952 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    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
    Grant CEP: GA MŠk LC512
    Grant ostatní:NSF EPSCORE(US) EPS-0701525; Korea Science and Engineering Foundation(KR) R32-2008-000-10180-0
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: noncovalent interactions * WFT calculations * DFT calculations * applications
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

    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.
    Trvalý link: http://hdl.handle.net/11104/0202447