about
Biochemistry and theory of proton-coupled electron transferSolution structure of a peptide nucleic acid duplex from NMR data: features and limitationsWhere Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption SpectraOptical signatures of molecular dissymmetry: combining theory with experiments to address stereochemical puzzles.Enthalpic signature of methonium desolvation revealed in a synthetic host-guest system based on cucurbit[7]uril.Simulation of scanning tunneling microscope images of 1,3-cyclohexadiene bound to a silicon surface.Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework.Inverse molecular design in a tight-binding framework.Molecular design of porphyrin-based nonlinear optical materials.Identification of 3-hydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-ones as isoform-selective PKC-zeta inhibitors and potential therapeutics for psychostimulant abuseSynthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones.Biological charge transfer via flickering resonance.Protein dynamics and electron transfer: electronic decoherence and non-Condon effects.How does protein architecture facilitate the transduction of ATP chemical-bond energy into mechanical work? The cases of nitrogenase and ATP binding-cassette proteins.Donor-bridge-acceptor energetics determine the distance dependence of electron tunneling in DNAStochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.NCIPLOT: a program for plotting non-covalent interaction regions.Two-photon absorption properties of proquinoidal D-A-D and A-D-A quadrupolar chromophores.Charge transfer in dynamical biosystems, or the treachery of (static) images.Strategy to discover diverse optimal molecules in the small molecule universe.Photoselected electron transfer pathways in DNA photolyase.Sensing of molecules using quantum dynamics.Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace.Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.Defusing redox bombs?Physical constraints on charge transport through bacterial nanowires.Heme-copper oxidases use tunneling pathways.B-DNA to zip-DNA: simulating a DNA transition to a novel structure with enhanced charge-transport characteristicsCharacterizing aqueous solution conformations of a peptide backbone using Raman optical activity computations.Dexter energy transfer pathways.Distance-independent charge recombination kinetics in cytochrome c-cytochrome c peroxidase complexes: compensating changes in the electronic coupling and reorganization energiesPhotoinduced Electron Transfer Elicits a Change in the Static Dielectric Constant of a de Novo Designed Protein.Coarse-grained modeling of allosteric regulation in protein receptorsComputational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B.Steering electrons on moving pathways.A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding.Fluctuations in biological and bioinspired electron-transfer reactions.Nucleic Acid Charge Transfer: Black, White and Gray.Biochemistry. Photosynthesis from the protein's perspective.The nature of aqueous tunneling pathways between electron-transfer proteins.
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
David N Beratan
@ast
David N Beratan
@en
David N Beratan
@es
David N Beratan
@nl
David N Beratan
@sl
type
label
David N Beratan
@ast
David N Beratan
@en
David N Beratan
@es
David N Beratan
@nl
David N Beratan
@sl
prefLabel
David N Beratan
@ast
David N Beratan
@en
David N Beratan
@es
David N Beratan
@nl
David N Beratan
@sl
P1053
C-5098-2011
P106
P21
P31
P3829
P496
0000-0003-4758-8676