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Theoretical approaches for dynamical ordering of biomolecular systems
Okumura, Hisashi, Higashi, Masahiro, Yoshida, Yuichiro, Sato, Hirofumi, Akiyama, Ryo
Published in Biochimica et biophysica acta (01.02.2018)
Published in Biochimica et biophysica acta (01.02.2018)
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Simulating the Nonadiabatic Relaxation Dynamics of 4‑(N,N‑Dimethylamino)benzonitrile (DMABN) in Polar Solution
Kochman, Michał Andrzej, Durbeej, Bo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.03.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.03.2020)
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Unraveling the Reaction Mechanism of Enzymatic C5-Cytosine Methylation of DNA. A Combined Molecular Dynamics and QM/MM Study of Wild Type and Gln119 Variant
Aranda, Juan, Zinovjev, Kirill, Świderek, Katarzyna, Roca, Maite, Tuñón, Iñaki
Published in ACS catalysis (06.05.2016)
Published in ACS catalysis (06.05.2016)
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Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction Method in Combination with ONIOM and Microiteration
Maeda, Satoshi, Abe, Erika, Hatanaka, Miho, Taketsugu, Tetsuya, Morokuma, Keiji
Published in Journal of chemical theory and computation (11.12.2012)
Published in Journal of chemical theory and computation (11.12.2012)
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Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes
Hudson, Phillip S., White, Justin K., Kearns, Fiona L., Hodoscek, Milan, Boresch, Stefan, Lee Woodcock, H.
Published in Biochimica et biophysica acta (01.05.2015)
Published in Biochimica et biophysica acta (01.05.2015)
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Simulation and Analysis of the Transient Absorption Spectrum of 4‑(N,N‑Dimethylamino)benzonitrile (DMABN) in Acetonitrile
Kochman, Michał Andrzej, Durbeej, Bo, Kubas, Adam
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.10.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.10.2021)
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