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.
Filip SebestaJakub SeberaVladimír SychrovskýYoshiyuki TanakaJaroslav V. BurdaPublished in: J. Comput. Chem. (2020)
Keyphrases
- formal model
- mathematical model
- probability distribution
- computational model
- statistical model
- probabilistic model
- study proposes
- theoretical foundation
- high level
- theoretical analysis
- experimental data
- simulation study
- objective function
- neural network
- empirical studies
- management system
- cellular automata
- cost function
- optimal solution
- energy consumption
- regression analysis