Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives

0377373 - ÚOCHB 2013 RIV GB eng J - Článek v odborném periodiku
Rokob, Tibor András - Srnec, Martin - Rulíšek, Lubomír
Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.
Dalton Transactions. Roč. 41, č. 19 (2012), s. 5754-5768. ISSN 1477-9226. E-ISSN 1477-9234
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: DFT methods * theoretical spectroscopy * bioinorganic chemistry * physico-chemical properties * QM/MM calculations * wave-function methods
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.806, rok: 2012

In this invited perspective, recent progress in theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems is reviewed and further possible directions of the field outlined. It is emphasized that computational chemistry becomes to be an integral part of many studies dealing with metalloproteins and greatly assists in elucidating their reaction mechanisms.
Trvalý link: http://hdl.handle.net/11104/0209544