4.7 Article

The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Review Chemistry, Multidisciplinary

Concerted Proton-Electron Transfers: Electrochemical and Related Approaches

Cyrille Costentin et al.

ACCOUNTS OF CHEMICAL RESEARCH (2010)

Review Chemistry, Multidisciplinary

Quantum Chemical Studies of Proton-Coupled Electron Transfer in Metalloenzymes

Per E. M. Siegbahn et al.

CHEMICAL REVIEWS (2010)

Review Chemistry, Multidisciplinary

Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications

Jeffrey J. Warren et al.

CHEMICAL REVIEWS (2010)

Article Chemistry, Physical

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

Jun Cheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Surface Potential at the Air-Water Interface Computed Using Density Functional Theory

Kevin Leung

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

Article Physics, Condensed Matter

Acidity constants from DFT-based molecular dynamics simulations

Marialore Sulpizi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2010)

Article Materials Science, Multidisciplinary

Aligning electronic energy levels at the TiO2/H2O interface

Jun Cheng et al.

PHYSICAL REVIEW B (2010)

Review Chemistry, Physical

A universal approach for continuum solvent pK(a) calculations: are we there yet?

Junming Ho et al.

THEORETICAL CHEMISTRY ACCOUNTS (2010)

Article Chemistry, Physical

Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

Jun Cheng et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

John P. Perdew et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Multidisciplinary

The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion

Christopher Adriaanse et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Article Materials Science, Multidisciplinary

Accurate prediction of defect properties in density functional supercell calculations

Stephan Lany et al.

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2009)

Article Physics, Multidisciplinary

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations

Christoph Freysoldt et al.

PHYSICAL REVIEW LETTERS (2009)

Article Chemistry, Physical

Modeling the electrified solid-liquid interface

Jan Rossmeisl et al.

CHEMICAL PHYSICS LETTERS (2008)

Review Chemistry, Multidisciplinary

Electrochemical approach to the mechanistic study of proton-coupled electron transfer

Cyrille Costentin

CHEMICAL REVIEWS (2008)

Article Chemistry, Physical

On the origin of the electrostatic potential difference at a liquid-vacuum interface

Edward Harder et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

First principles study of alkali-tyrosine complexes: Alkali solvation and redox properties

Francesca Costanzo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

Review Chemistry, Physical

Range Separation and Local Hybridization in Density Functional Theory

Thomas M. Henderson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Review Chemistry, Physical

Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry

Sharon Hammes-Schiffer et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Article Chemistry, Physical

Calculation of solvation free energies of charged solutes using mixed cluster/continuum models

Vyacheslav S. Bryantsev et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Article Chemistry, Multidisciplinary

Cuaq+/Cuaq2+ Redox Reaction Exhibits Strong Nonlinear Solvent Response Due to Change in Coordination Number

Jochen Blumberger

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Chemistry, Multidisciplinary

The ionic work function and its role in estimating absolute electrode potentials

W. Ronald Fawcett

LANGMUIR (2008)

Article Chemistry, Physical

Acidity constants from vertical energy gaps: density functional theory based molecular dynamics implementation

Marialore Sulpizi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

Article Chemistry, Multidisciplinary

Proton-coupled electron transfer of tyrosine oxidation:: Buffer dependence and parallel mechanisms

Tania Irebo et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Article Chemistry, Physical

First-principles molecular dynamics simulation of biased electrode/solution interface

Osamu Sugino et al.

SURFACE SCIENCE (2007)

Review Chemistry, Multidisciplinary

Proton-coupled electron transfer

My Hang V. Huynh et al.

CHEMICAL REVIEWS (2007)

Article Chemistry, Physical

Energies of ions in water and nanopores within density functional theory

Kevin Leung et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Multidisciplinary

Buffer-assisted proton-coupled electron transfer in a model rhenium-tyrosine complex

Hiroshi Ishikita et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

Review Physics, Condensed Matter

Nanoscale smoothing and the analysis of interfacial charge and dipolar densities

Javier Junquera et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2007)

Article Chemistry, Physical

Calculation of redox properties: Understanding short- and long-range effects in rubredoxin

Marialore Sulpizi et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2007)

Article Chemistry, Physical

The electrostatic surface term: (I) Periodic systems

Henry David Herce et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Biochemistry & Molecular Biology

Modeling electrostatic effects in proteins

Arieh Warshel et al.

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS (2006)

Article Chemistry, Physical

Comment on Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+

DM Camaioni et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Environmental effects on phenoxyl free radical spin densities and hyperfine couplings

P Wu et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)

Article Chemistry, Multidisciplinary

Direct tyrosine oxidation using the MLCT excited states of rhenium polypyridyl complexes

SY Reece et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Article Computer Science, Interdisciplinary Applications

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)

Article Chemistry, Multidisciplinary

Switching the redox mechanism:: Models for proton-coupled electron transfer from tyrosine and tryptophan

M Sjödin et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

Article Biochemistry & Molecular Biology

pH dependence of charge transfer between tryptophan and tyrosine in dipeptides

SY Reece et al.

BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2005)

Review Physics, Applied

First-principles calculations for defects and impurities: Applications to III-nitrides

CG Van de Walle et al.

JOURNAL OF APPLIED PHYSICS (2004)

Article Chemistry, Multidisciplinary

Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II

C Carra et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

Article Chemistry, Physical

Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory

D Asthagiri et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Thermodynamic cycles and the calculation of pKa

JR Pliego

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Physical

Theoretical calculation of pKa using the cluster-continuum model

JR Pliego et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Article Chemistry, Physical

Absolute hydration free energy of the proton from first-principles electronic structure calculations

CG Zhan et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Physics, Multidisciplinary

Charged local defects in extended systems

PA Schultz

PHYSICAL REVIEW LETTERS (2000)