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pro vyhledávání: '"Du, Likai"'
Autor:
Du, Likai
For the cofactor-free 1-H-3-hydroxy-4-oxoquinaldine-2,4-dioxygenase (HOD), the dioxygen (O2) dependent steps are rate-limiting along with a spin state crossover to the singlet spin state. Here, the primary triplet O2 molecule activation on the 2-meth
Externí odkaz:
http://arxiv.org/abs/2204.06524
Publikováno v:
In Computational and Theoretical Chemistry March 2024 1233
The charge transfer effect is an important component in the physical description of realistic proteins. In the hybrid quantum mechanical-molecular mechanical (QM/MM) simulations, the significant charge transfer between the QM/MM boundaries could lead
Externí odkaz:
http://arxiv.org/abs/1804.04939
The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation between atomic
Externí odkaz:
http://arxiv.org/abs/1802.10358
Publikováno v:
ACS Omega, 2018, 3 (4), pp 4094
The anisotropic feature of charge transfer reactions in realistic proteins cannot be ignored, due to the highly complex chemical structure of bio-molecules. In this work, we have performed the first large-scale quantitative assessment of charge trans
Externí odkaz:
http://arxiv.org/abs/1802.07873
Due to the highly complex chemical structure of biomolecules, the extensive understanding of the electronic information for proteomics can be challenging. Here, we constructed a charge transfer database at residue level derived from millions of elect
Externí odkaz:
http://arxiv.org/abs/1802.05192
Publikováno v:
Scientific Reports 7, Article number: 8737 (2017)
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly non-equilibrium nat
Externí odkaz:
http://arxiv.org/abs/1705.09919
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Akademický článek
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Publikováno v:
In Chemical Physics 29 November 2013 426:16-22