Environment- and Conformation-Induced Frequency Shifts of C-D Vibrational Stark Probes in NAD(P)H Cofactors.

Steven D E Fried, Srijit Mukherjee, Yuezhi Mao, Steven G Boxer

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Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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4 · The record

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5 · Who and what money

Authors and funding

4 authors.

Steven D E FriedDepartment of Chemistry, Stanford University, Stanford, California 94305, United States.ORCID 0000-0002-4826-2451

Srijit MukherjeeDepartment of Chemistry, Stanford University, Stanford, California 94305, United States.ORCID 0000-0002-6439-9802

Yuezhi MaoDepartment of Chemistry and Biochemistry, San Diego State University, San Diego, California 92182, United States.ORCID 0000-0001-5362-4333

Steven G BoxerDepartment of Chemistry, Stanford University, Stanford, California 94305, United States.ORCID 0000-0001-9167-4286

Funding

Biophysical Studies of Macromolecules and Molecular AssembliesR35GM118044 · NIGMS · STANFORD UNIVERSITY · PI STEVEN G. BOXER · 2016 to 2026

$7.2M

NIGMS NIH HHS R35 GM118044

6 · The paper itself

Abstract

NAD(P)H cofactors are found in all forms of life and are essential for electron and hydrogen atom transfer. The linear response of a carbon-deuterium (C-D) vibration based on the vibrational Stark effect can facilitate measurements of electric fields for critical biological reactions including cofactor-mediated hydride transfer. We find both inter- and intramolecular electric fields influence the C-D frequency in NAD(P)H and nicotinamide-like models where the reactive C4-hydrogen has been deuterated. Hence, the C-D frequency can report both environmental electrostatics and conformational changes of the nicotinamide ring. Conformation-dependent effects are mediated through space as electrostatic effects, rather than through-bond. A Stark tuning rate of ∼0.57 cm

Indexed as

DeuteriumMolecular Dynamics SimulationVibrationCarbonMolecular ConformationNADNADPStatic ElectricityCarbonDeuteriumNADNADP

Identifiers

PMID39436117

DOI10.1021/acs.jpclett.4c02497

PMCPMC11927941

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.