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Hledat publikace relevantní k dotazu "quantum mechanics-molecular mechanics"
quantum mechanics-molecular mechanics
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Publikace
Studium
publication
Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics-Molecular Mechanics Studies
2023 |
Matematicko-fyzikální fakulta
publication
Reaction Mechanism of Ru(II) Piano-Stool Complexes: Umbrella Sampling QM/MM MD Study
2014 |
Matematicko-fyzikální fakulta
publication
Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity
2011 |
Přírodovědecká fakulta, Ústřední knihovna
publication
Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents
2015 |
Publikace bez příslušnosti k fakultě
publication
Computational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticides
2016 |
Publikace bez příslušnosti k fakultě
publication
Synthesis and Biological Evaluation of Phosphoester and Phosphorothioate Prodrugs of STING Agonist 3',3'-c-di(2'F,2'dAMP)
2021 |
Přírodovědecká fakulta, Ústřední knihovna
publication
A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution
2014 |
Matematicko-fyzikální fakulta
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 |
Matematicko-fyzikální fakulta
publication
Role of Environmental Dynamic Polarizability in Static Excited State Properties of Embedded Molecular Systems: Application to Disordered Fluorographene Systems
2023 |
Matematicko-fyzikální fakulta
publication
Study of Electronic Structures and Pigment-Protein Interactions in the Reaction Center of Thermochromatium tepidum with a Dynamic Environment
2016 |
Matematicko-fyzikální fakulta
publication
Tryptophan to Tryptophan Hole Hopping in an Azurin Construct
2023 |
Matematicko-fyzikální fakulta
publication
Enzymatic Synthesis of 3'-5', 3'-5' Cyclic Dinucleotides, Their Binding Properties to the Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations
2021 |
Přírodovědecká fakulta, Ústřední knihovna
publication
Determination of Absolute Configuration in Chiral Solvents with Nuclear Magnetic Resonance. A Combined Molecular Dynamics/Quantum Chemical Study
2015 |
Přírodovědecká fakulta, Ústřední knihovna
publication
Elucidation of the tyrosinase/O2/monophenol ternary intermediate that dictates the monooxygenation mechanism in melanin biosynthesis
2022 |
Přírodovědecká fakulta, Ústřední knihovna
publication
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene
2017 |
Přírodovědecká fakulta