Kinetics of hydrogen migration and string of conformation transformation for pyruvic acid under bioelectric stimulation DOI Creative Commons

Rui-zhi Feng,

Xiao‐Jiang Li,

Anyao Liu

et al.

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 3, 2025

Abstract Context The competition between the proton migration and conformational transformation of biomolecules stimulated by bioelectric currents is importance for maintaining normal biochemical reaction process organisms. To reveal mechanism pyruvic acid under currents, effect external electric field on bi-proton cooperativity dimer was investigated, accompanied a comparison with finite temperature string (FTS) enhanced sampling molecular transformation. results indicate that influences fields along x- y-axis directions transition state are more significant than those z-axis direction, x-axis direction most significant. induced + x- or y- tends to form products from in which hydroxyl group same side as ‒CH3 ‒CF3 group. There some good linear relationships bond length changes, atoms molecules (AIM) surface electrostatic potential statistical changes state, barrier free energy strengths. spatial order parameters (φ, ψ) can be quickly converged through umbrella parameter averaging, thereby obtaining mean force (PMF) Under bioelectricity, activation energies double much greater PMF barriers its transformation, indicating stimulation majority undergo rather migration. bioelectricity greatly affects migration, while it has little molecules. This study important theoretical significance scientific value further investigations processes sports human science. Methods effects pathway, barrier, rate constant were studied using M06-2X/6-311 G**, M06-2X/aug-cc-pVTZ CCSD(T)/6-311 G(2d,p) methods Gaussian 09 packages. A chaotic FTS model constructed, pyruvate CHARMM22 NAMD software packages, PLUMED program.

Language: Английский

Kinetics of hydrogen migration and string of conformation transformation for pyruvic acid under bioelectric stimulation DOI Creative Commons

Rui-zhi Feng,

Xiao‐Jiang Li,

Anyao Liu

et al.

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 3, 2025

Abstract Context The competition between the proton migration and conformational transformation of biomolecules stimulated by bioelectric currents is importance for maintaining normal biochemical reaction process organisms. To reveal mechanism pyruvic acid under currents, effect external electric field on bi-proton cooperativity dimer was investigated, accompanied a comparison with finite temperature string (FTS) enhanced sampling molecular transformation. results indicate that influences fields along x- y-axis directions transition state are more significant than those z-axis direction, x-axis direction most significant. induced + x- or y- tends to form products from in which hydroxyl group same side as ‒CH3 ‒CF3 group. There some good linear relationships bond length changes, atoms molecules (AIM) surface electrostatic potential statistical changes state, barrier free energy strengths. spatial order parameters (φ, ψ) can be quickly converged through umbrella parameter averaging, thereby obtaining mean force (PMF) Under bioelectricity, activation energies double much greater PMF barriers its transformation, indicating stimulation majority undergo rather migration. bioelectricity greatly affects migration, while it has little molecules. This study important theoretical significance scientific value further investigations processes sports human science. Methods effects pathway, barrier, rate constant were studied using M06-2X/6-311 G**, M06-2X/aug-cc-pVTZ CCSD(T)/6-311 G(2d,p) methods Gaussian 09 packages. A chaotic FTS model constructed, pyruvate CHARMM22 NAMD software packages, PLUMED program.

Language: Английский

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