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Chemical diversity in angiosperms − monoterpene synthases control complex reactions that provide the precursors for ecologically and commercially important monoterpenoids
Srividya, Narayanan, Kim, Hoshin, Simone, Raugei, Lange, Bernd Markus
Published in The Plant journal : for cell and molecular biology (01.07.2024)
Published in The Plant journal : for cell and molecular biology (01.07.2024)
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Mechanism investigation of highly selective inhibitors toward phosphodiesterase 5 and 6 via the in vitro calculation and simulation
Qu, Lihang, Sun, Kaijian, Jiang, Zhouyu, Wang, Ting, Chen, Linlin, Shen, Chunjian, Gu, Ruidong
Published in Frontiers in chemistry (08.08.2024)
Published in Frontiers in chemistry (08.08.2024)
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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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Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X‑ray Wavelengths
Ross, Matthew, Andersen, Amity, Fox, Zachary W, Zhang, Yu, Hong, Kiryong, Lee, Jae-Hyuk, Cordones, Amy, March, Anne Marie, Doumy, Gilles, Southworth, Stephen H, Marcus, Matthew A, Schoenlein, Robert W, Mukamel, Shaul, Govind, Niranjan, Khalil, Munira
Published in The journal of physical chemistry. B (17.05.2018)
Published in The journal of physical chemistry. B (17.05.2018)
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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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Demystifying the catalytic pathway of Mycobacterium tuberculosis isocitrate lyase
Ibeji, Collins U., Salleh, Nor Amirah Mohd, Sum, Jia Siang, Ch’ng, Angela Chiew Wen, Lim, Theam Soon, Choong, Yee Siew
Published in Scientific reports (03.11.2020)
Published in Scientific reports (03.11.2020)
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Transition Path Sampling Study of the Feruloyl Esterase Mechanism
Silveira, Rodrigo L, Knott, Brandon C, Pereira, Caroline S, Crowley, Michael F, Skaf, Munir S, Beckham, Gregg T
Published in The journal of physical chemistry. B (04.03.2021)
Published in The journal of physical chemistry. B (04.03.2021)
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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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Role of Zinc Content on the Catalytic Efficiency of B1 Metallo β-Lactamases
Dal Peraro, Matteo, Vila, Alejandro J, Carloni, Paolo, Klein, Michael L
Published in Journal of the American Chemical Society (14.03.2007)
Published in Journal of the American Chemical Society (14.03.2007)
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Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling
Finkelmann, Arndt Robert, Senn, Hans Martin, Reiher, Markus
Published in Chemical science (Cambridge) (01.11.2014)
Published in Chemical science (Cambridge) (01.11.2014)
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