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

The formation of the Hg–N3(T) bond between the 1‐methylthymine (T) molecule and the hydrated Hg2+ cation was explored with the combined quantum mechanics/molecular mechanics (QM/MM) method including Free Energy Perturbation corrections. The thermodynamic properties were determined in the whole pH ra...

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Veröffentlicht in:	Journal of computational chemistry Jg. 41; H. 16; S. 1509 - 1520
Hauptverfasser:	Šebesta, Filip, Šebera, Jakub, Sychrovský, Vladimír, Tanaka, Yoshiyuki, Burda, Jaroslav V.
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken, USA John Wiley & Sons, Inc 15.06.2020 Wiley Subscription Services, Inc
Schlagworte:	ab initio molecular dynamics (MD) simulations Cations Computer simulation Dependence Free energy Mercury (metal) Mercury compounds metal–NA base interactions NMR Nuclear magnetic resonance Perturbation QM/MM calculations Quantum mechanics Thermodynamic properties thermodynamics Thymine QM/MM calculations thermodynamics ab initio molecular dynamics (MD) simulations metal-NA base interactions
ISSN:	0192-8651, 1096-987X, 1096-987X
Online-Zugang:	Volltext
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