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

Kinetics of hydrogen migration and string of conformation transformation for pyruvic acid under bioelectric stimulation | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Kinetics of hydrogen migration and string of conformation transformation for pyruvic acid under bioelectric stimulation Rui-zhi Feng, Xiao-jiang Li, Ai-chuan Liu, Jian Kuo This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5927358/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Context The competition between the proton migration and conformational transformation of the biomolecules stimulated by bioelectric currents is of importance for maintaining the normal biochemical reaction process of organisms. To reveal the biochemical reaction mechanism of pyruvic acid under the bioelectric currents, the effect of external electric field on the bi-proton cooperativity migration of the dimer was investigated, accompanied by a comparison with the finite temperature string (FTS) with enhanced sampling for the molecular conformational transformation. The results indicate that the influences of the external electric fields along the x - and y -axis directions on the transition state are more significant than those on the z -axis direction, and that of the x -axis direction on the bi-proton cooperativity migration is the most significant. The reaction induced by the external electric fields along the + x- or + y - direction tends to form the products from the bi-proton cooperativity migration in which the hydroxyl group is on the same side as the ‒CH 3 or ‒CF 3 group. There are some good linear relationships between the bond length changes, atoms in molecules (AIM) changes, surface electrostatic potential statistical changes of the transition state, potential barrier and free energy changes and the external electric field strengths. The spatial order parameters ( φ , ψ ) of the conformational transformation of pyruvic acid can be quickly converged through the umbrella sampling and parameter averaging, thereby obtaining the potential energy surface of potential of mean force (PMF) for the conformational transformation. Under the bioelectricity, the activation energies for the double proton migration of pyruvic acid molecules are much greater than the PMF barriers for its conformational transformation, indicating that under the stimulation of bioelectricity, the majority of pyruvic acid molecules undergo the conformational transformation rather than through the mechanism of the double proton cooperativity migration. The direction of bioelectricity greatly affects the cooperativity migration, while it has little effect on the order parameters and PMF of the conformational transformation of pyruvic acid molecules. This study has important theoretical significance and scientific value for the further investigations on proton migration and conformational transformation in the biochemical reaction processes for the sports human science. Methods The effects of external electric fields on the bi-proton cooperativity migration reaction pathway, potential barrier, and rate constant of the pyruvic acid dimer were studied using the M06-2X/6-311 + + G**, M06-2X/aug-cc-pVTZ and CCSD(T)/6-311 + + G(2d,p) methods by using Gaussian 09 packages. A chaotic FTS model with enhanced sampling for molecular conformational transformation was constructed, and the PMF of pyruvate conformational transformation under external electric field was studied by using the CHARMM22 force field from NAMD software packages, and PLUMED program. bioelectricity pyruvic acid bi-protons cooperativity migration conformational transformation potential of mean force kinetics chaotic finite temperature string Full Text Additional Declarations No competing interests reported. Supplementary Files SupportingInformation.doc Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-5927358","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":409837300,"identity":"c905cdd8-340e-4db6-a0e1-b99d85216bb0","order_by":0,"name":"Rui-zhi 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potential of mean force, kinetics, chaotic finite temperature string","lastPublishedDoi":"10.21203/rs.3.rs-5927358/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5927358/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003e\u003cstrong\u003eContext\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe competition between the proton migration and conformational transformation of the biomolecules stimulated by bioelectric currents is of importance for maintaining the normal biochemical reaction process of organisms. To reveal the biochemical reaction mechanism of pyruvic acid under the bioelectric currents, the effect of external electric field on the bi-proton cooperativity migration of the dimer was investigated, accompanied by a comparison with the finite temperature string (FTS) with enhanced sampling for the molecular conformational transformation. The results indicate that the influences of the external electric fields along the \u003cem\u003ex\u003c/em\u003e- and \u003cem\u003ey\u003c/em\u003e-axis directions on the transition state are more significant than those on the \u003cem\u003ez\u003c/em\u003e-axis direction, and that of the \u003cem\u003ex\u003c/em\u003e-axis direction on the bi-proton cooperativity migration is the most significant. The reaction induced by the external electric fields along the + \u003cem\u003ex-\u003c/em\u003e or + \u003cem\u003ey\u003c/em\u003e- direction tends to form the products from the bi-proton cooperativity migration in which the hydroxyl group is on the same side as the ‒CH\u003csub\u003e3\u003c/sub\u003e or ‒CF\u003csub\u003e3\u003c/sub\u003e group. There are some good linear relationships between the bond length changes, atoms in molecules (AIM) changes, surface electrostatic potential statistical changes of the transition state, potential barrier and free energy changes and the external electric field strengths. The spatial order parameters (\u003cem\u003eφ\u003c/em\u003e, \u003cem\u003eψ\u003c/em\u003e) of the conformational transformation of pyruvic acid can be quickly converged through the umbrella sampling and parameter averaging, thereby obtaining the potential energy surface of potential of mean force (PMF) for the conformational transformation. Under the bioelectricity, the activation energies for the double proton migration of pyruvic acid molecules are much greater than the PMF barriers for its conformational transformation, indicating that under the stimulation of bioelectricity, the majority of pyruvic acid molecules undergo the conformational transformation rather than through the mechanism of the double proton cooperativity migration. The direction of bioelectricity greatly affects the cooperativity migration, while it has little effect on the order parameters and PMF of the conformational transformation of pyruvic acid molecules. This study has important theoretical significance and scientific value for the further investigations on proton migration and conformational transformation in the biochemical reaction processes for the sports human science.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eMethods\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe effects of external electric fields on the bi-proton cooperativity migration reaction pathway, potential barrier, and rate constant of the pyruvic acid dimer were studied using the M06-2X/6-311 + + G**, M06-2X/aug-cc-pVTZ and CCSD(T)/6-311 + + G(2d,p) methods by using Gaussian 09 packages. A chaotic FTS model with enhanced sampling for molecular conformational transformation was constructed, and the PMF of pyruvate conformational transformation under external electric field was studied by using the CHARMM22 force field from NAMD software packages, and PLUMED program.\u003c/p\u003e","manuscriptTitle":"Kinetics of hydrogen migration and string of conformation transformation for pyruvic acid under bioelectric stimulation","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-02-03 07:29:08","doi":"10.21203/rs.3.rs-5927358/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"caa800cb-ced6-47f4-a3c7-b961fac71345","owner":[],"postedDate":"February 3rd, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-09-09T08:53:40+00:00","versionOfRecord":[],"versionCreatedAt":"2025-02-03 07:29:08","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-5927358","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5927358","identity":"rs-5927358","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}