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Review pathway analysis for peptide-mediated electronic coupling in the super-exchange mechanism of ET and EET

Biopolymers, 2013, Vol.100 (1), p.100-113

Kawatsu, Tsutomu

2013

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Quantum fluctuations of a fullerene cage modulate its internal magnetic environment

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (3), p.1673-1684

2018

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A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

The Journal of chemical physics, 2016-08, Vol.145 (6)

2016

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Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-09, Vol.123 (37), p.7950-7955

2019

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Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (39), p.7324-7334

2017

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Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations

Theoretical chemistry accounts, 2017-03, Vol.136 (3), p.1-11, Article 30

2017

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Efficient algorithms for semiclassical instanton calculations based on discretized path integrals

The Journal of chemical physics, 2014-07, Vol.141 (2), p.024101-024101

2014

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Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Journal of chemical theory and computation, 2009-01, Vol.5 (1), p.222-234

2009

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Aminooxy‐naphthylpropionic acid and its derivatives are inhibitors of auxin biosynthesis targeting l‐tryptophan aminotransferase: structure–activity relationships

The Plant journal : for cell and molecular biology, 2016-08, Vol.87 (3), p.245-257

2016

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Quantum-Chemical Approach to Electronic Coupling: Application to Charge Separation and Charge Recombination Pathways in a Model Molecular Donor−Acceptor System for Organic Solar Cells

Journal of physical chemistry. C, 2008-03, Vol.112 (9), p.3429-3433

2008

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Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.390-401

2011

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Protein Dynamics and Electron Transfer: Electronic Decoherence and Non-Condon Effects

Proceedings of the National Academy of Sciences - PNAS, 2005-03, Vol.102 (10), p.3552-3557

2005

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Poirierite, a dense metastable polymorph of magnesium iron silicate in shocked meteorites

Communications earth & environment, 2021-01, Vol.2 (1), Article 16

2021

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Effects of monohydration on an adenine–thymine base pair

Theoretical chemistry accounts, , Vol.134 (7), Article 84

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Excitation energy transfer in GFP-X-CFP model peptides (X = amino acids): Direct Versus through-bridge energy transfers

International journal of quantum chemistry, 2013-02, Vol.113 (4), p.563-568

2013

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A Configuration Interaction Picture for a Molecular Environment Using Localized Molecular Orbitals: The Excited States of Retinal Proteins

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4452-4461

2012

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Singlet Excitation Energy Transfer Mediated by Local Exciton Bridges

Journal of physical chemistry. C, 2012-07, Vol.116 (26), p.13865-13876

2012

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Chemical-intuition based LMO transformation simplifies excited-state wave functions of peptides

Chemical physics letters, 2011-05, Vol.508 (1-3), p.171-176

2011

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Isotope effects of ammonia umbrella flip using semiclassical instanton calculations based on discretized path integrals

Chemical physics letters, 2015-08, Vol.634, p.146-150

2015

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Electron transfer between cofactors in protein domains linked by a flexible tether

Chemical physics, 2006-07, Vol.326 (1), p.259-269

2006

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Destructive Interference in the Electron Tunneling through Protein Media

The journal of physical chemistry. B, 2002-10, Vol.106 (43), p.11356-11366

2002

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Interference, Fluctuation, and Alternation of Electron Tunneling in Protein Media. 1. Two Tunneling Routes in Photosynthetic Reaction Center Alternate Due to Thermal Fluctuation of Protein Conformation

The journal of physical chemistry. B, 2005-02, Vol.109 (5), p.1978-1987

2005

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Interference, Fluctuation, and Alternation of Electron Tunneling in Protein Media. 2. Non-Condon Theory for the Energy Gap Dependence of Electron Transfer Rate

The journal of physical chemistry. B, 2005-08, Vol.109 (32), p.15621-15635

2005

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Conformationally Averaged Score Functions for Electronic Propagation in Proteins

The journal of physical chemistry. B, 2006-03, Vol.110 (11), p.5747-5757

2006

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2P250 Theoretical study of the electron transfer reaction by DNA photolyase(18A. Photobiology:Vision & Photoreception,Poster)

Seibutsu Butsuri, 2014/08/20, Vol.54(supplement1-2), pp.S236

2014

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Review pathway analysis for peptide-mediated electronic coupling in the super-exchange mechanism of ET and EET

Quantum fluctuations of a fullerene cage modulate its internal magnetic environment

A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals

Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer

Solvent Dependence of Double Proton Transfer in the Formic Acid–Formamidine Complex: Path Integral Molecular Dynamics Investigation

Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations

Efficient algorithms for semiclassical instanton calculations based on discretized path integrals

Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Aminooxy‐naphthylpropionic acid and its derivatives are inhibitors of auxin biosynthesis targeting l‐tryptophan aminotransferase: structure–activity relationships

Quantum-Chemical Approach to Electronic Coupling: Application to Charge Separation and Charge Recombination Pathways in a Model Molecular Donor−Acceptor System for Organic Solar Cells

Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)

Protein Dynamics and Electron Transfer: Electronic Decoherence and Non-Condon Effects

Poirierite, a dense metastable polymorph of magnesium iron silicate in shocked meteorites

Effects of monohydration on an adenine–thymine base pair

Excitation energy transfer in GFP-X-CFP model peptides (X = amino acids): Direct Versus through-bridge energy transfers

A Configuration Interaction Picture for a Molecular Environment Using Localized Molecular Orbitals: The Excited States of Retinal Proteins

Singlet Excitation Energy Transfer Mediated by Local Exciton Bridges

Chemical-intuition based LMO transformation simplifies excited-state wave functions of peptides

Isotope effects of ammonia umbrella flip using semiclassical instanton calculations based on discretized path integrals

Electron transfer between cofactors in protein domains linked by a flexible tether

Destructive Interference in the Electron Tunneling through Protein Media

Interference, Fluctuation, and Alternation of Electron Tunneling in Protein Media. 1. Two Tunneling Routes in Photosynthetic Reaction Center Alternate Due to Thermal Fluctuation of Protein Conformation

Interference, Fluctuation, and Alternation of Electron Tunneling in Protein Media. 2. Non-Condon Theory for the Energy Gap Dependence of Electron Transfer Rate

Conformationally Averaged Score Functions for Electronic Propagation in Proteins

2P250 Theoretical study of the electron transfer reaction by DNA photolyase(18A. Photobiology:Vision & Photoreception,Poster)

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