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free-energy perturbation
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Decomposition of the solvation free energies of deoxyribonucleoside triphosphates using the free energy perturbation method
2006 |
Faculty of Science
publication
Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches
2013 |
Faculty of Science
publication
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
2020 |
Faculty of Mathematics and Physics
publication
Accuracy and precision of binding free energy prediction for a tacrine related lead inhibitor of acetylcholinesterase with an arsenal of supercomputerized molecular modelling methods: a comparative study
2022 |
Publication without faculty affiliation
publication
Catalytic Effects of Mutations of Distant Protein Residues in Human DNA Polymerase beta: Theory and Experiment
2012 |
Faculty of Science