Basket

0523810 - ÚOCHB 2021 RIV US eng J - Journal Article
Šebesta, F. - Šebera, Jakub - Sychrovský, Vladimír - Tanaka, Y. - Burda, J. V.
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.
Journal of Computational Chemistry. Roč. 41, č. 16 (2020), s. 1509-1520. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR(CZ) GA18-14990S
Institutional support: RVO:61388963
Keywords : ab initio molecular dynamics (MD) simulations * metal–NA base interactions * QM/MM calculations * thermodynamics
OECD category: Physical chemistry
Impact factor: 3.376, year: 2020
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26194
Permanent Link: http://hdl.handle.net/11104/0308102