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Recent advances in QM/MM free energy calculations using reference potentials
Duarte, Fernanda, Amrein, Beat A., Blaha-Nelson, David, Kamerlin, Shina C.L.
Published in Biochimica et biophysica acta (01.05.2015)
Published in Biochimica et biophysica acta (01.05.2015)
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Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations
Schulz, Christine E, Castillo, Rebeca G, Pantazis, Dimitrios A, DeBeer, Serena, Neese, Frank
Published in Journal of the American Chemical Society (05.05.2021)
Published in Journal of the American Chemical Society (05.05.2021)
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Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification
Brandt, Felix, Jacob, Christoph R
Published in Journal of chemical theory and computation (12.04.2022)
Published in Journal of chemical theory and computation (12.04.2022)
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QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase
Alavi, Fatemeh Sadat, Zahedi, Mansour, Safari, Nasser, Ryde, Ulf
Published in Theoretical chemistry accounts (01.05.2019)
Published in Theoretical chemistry accounts (01.05.2019)
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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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Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from QM/MM Molecular Dynamics and Free Energy Simulations
Qian, Ping, Guo, Hao-Bo, Yue, Yufei, Wang, Liang, Yang, Xiaohan, Guo, Hong
Published in Journal of chemical information and modeling (26.09.2016)
Published in Journal of chemical information and modeling (26.09.2016)
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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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Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation
Célerse, Frédéric, Lagardère, Louis, Bouchibti, Yasmine, Nachon, Florian, Verdier, Laurent, Piquemal, Jean-Philip, Derat, Etienne
Published in ACS catalysis (02.02.2024)
Published in ACS catalysis (02.02.2024)
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Multiscale calculations reveal new insights into the reaction mechanism between KRASG12C and α, β-unsaturated carbonyl of covalent inhibitors
Yan, Xiao, Qu, Chuanhua, Li, Qin, Zhu, Lei, Tong, Henry H.Y., Liu, Huanxiang, Ouyang, Qin, Yao, Xiaojun
Published in Computational and structural biotechnology journal (01.12.2024)
Published in Computational and structural biotechnology journal (01.12.2024)
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