PUBLICACIÓN

Efficient calculation of enzyme reaction free energy profiles using a hybrid differential relaxation algorithm: Application to mycobacterial zinc hydrolases

ACCEDER A LA PUBLICACIÓN: Scopus

Romero J.M., Martin M., Ramirez C.L., Dumas V.G., Marti M.A.

2015 Advances in Protein Chemistry and Structural Biology

Biochemistry (Q1), Structural Biology (Q2)

SJR: 1.524

CITAS

5

DOI

10.1016/bs.apcsb.2015.06.006

EID

2-s2.0-84947432251

ISSN

1876-1623

ISBN

9780128020036

AUTORES DE LA UEX

María Elena Martín Navarro

OTRAS PUBLICACIONES DE INTERÉS

Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
Photophysical And Photochemical Properties Of 3-Hydroxyflavone In Ethanol Solution: Implicit Vs Explicit Solvent Models
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor
An Mp2/molecular Dynamics Study Of The Solvent Effects On The Conformational Equilibrium Of The Glycine Dipeptide
Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Synthesis, Spectroscopy And Qm/mm Simulations Of A Biomimetic Ultrafast Light-Driven Molecular Motor
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
How Methylation Modifies The Photophysics Of The Native All- Trans -Retinal Protonated Schiff Base: A Caspt2/md Study In Gas Phase And In Methanol
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Qm/mm Study Of Substituent And Solvent Effects On The Excited State Dynamics Of The Photoactive Yellow Protein Chromophore
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Conformational Changes Of The Alanine Dipeptide In Water-Ethanol Binary Mixtures
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
Solvent Effects On De-Excitation Channels In The P-Coumaric Acid Methyl Ester Anion, An Analogue Of The Photoactive Yellow Protein (Pyp) Chromophore
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Substituent And Solvent Effects On The Uv-Vis Absorption Spectrum Of The Photoactive Yellow Protein Chromophore
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
A New Qm/mm Method Oriented To The Study Of Ionic Liquids
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases
Accelerating Qm/mm Calculations By Using The Mean Field Approximation
Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Efficient Calculation Of Enzyme Reaction Free Energy Profiles Using A Hybrid Differential Relaxation Algorithm: Application To Mycobacterial Zinc Hydrolases
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Theoretical Study Of Solvent Effects On The Ground And Low-Lying Excited Free Energy Surfaces Of A Push-Pull Substituted Azobenzene
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Study Of The Absorption And Emission Spectra Of The Anionic P-Coumaric Methyl Ester In Gas Phase And In Solution
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Solvent Effects On The Absorption Spectra Of The Para-Coumaric Acid Chromophore In Its Different Protonation Forms
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Theoretical Study Of The Conformational Equilibrium Of 1,4-Dioxane In Gas Phase, Neat Liquid, And Dilute Aqueous Solutions
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Simultaneous Solvent And Counterion Effects On The Absorption Properties Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology.
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Solvent Effects On The Radiative And Nonradiative Decay Of A Model Of The Rhodopsin Chromophore
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Study On The Conformational Equilibrium Of The Alanine Dipeptide In Water Solution By Using The Averaged Solvent Electrostatic Potential From Molecular Dynamics Methodology
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Dual Fluorescence Of Fluorazene In Solution: A Computational Study
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
Solvent Effects On The Structure And Spectroscopy Of The Emitting States Of 1-Phenylpyrrole
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Role Of Solvent Stark Effect In Electron Transitions
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
On The Absorption Properties Of The Excited States Of Dmabn
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Theoretical Study Of The Dual Fluorescence Of 4-(N, N -Dimethylamino) Benzonitrile In Solution
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization
Theoretical Study Of The Competition Between Intramolecular Hydrogen Bonds And Solvation In The Cys-Asn-Ser Tripeptide
Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
Modeling, Preparation, And Characterization Of A Dipole Moment Switch Driven By Z/e Photoisomerization
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Use Of The Average Solvent Potential Approach In The Study Of Solvent Effects
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvatochromic Shifts On Absorption And Fluorescence Bands Of N,n-Dimethylaniline
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
Retinal Models: Comparison Of Electronic Absorption Spectra In The Gas Phase And In Methanol Solution
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Solvent Effects On Internal Conversions And Intersystem Crossings: The Radiationless De-Excitation Of Acrolein In Water
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Beyond The Continuum Approach
An Artificial Molecular Switch That Mimics The Visual Pigment And Completes Its Photocycle In Picoseconds
Beyond The Continuum Approach
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Beyond The Continuum Approach
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
A Caspt2//casscf Study Of Vertical And Adiabatic Electron Transitions Of Acrolein In Water Solution
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
An Asep/md Study Of Liquid Chloroform
Location Of Conical Intersections In Solution Using A Sequential Quantum Mechanics/molecular Dynamics Method
An Asep/md Study Of Liquid Chloroform
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
An Asep/md Study Of Liquid Chloroform
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
Solvent Effects On The Low-Lying Excited States Of A Model Of Retinal
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
Comparison Of Three Effective Hamiltonian Models Of Increasing Complexity: Triazene In Water As A Test Case
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
A Theoretical Study Of Solvent Effects On The 1(N→π*) Electron Transition In Acrolein
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
A New Method To Locate Saddle Points For Reactions In Solution By Using The Free-Energy Gradient Method And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
An Averaged Solvent Electrostatic Potential From Molecular Dynamics Study Of The Anomeric Equilibrium Of D-Xylose In Aqueous Solution
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
Origin, Nature, And Fate Of The Fluorescent State Of The Green Fluorescent Protein Chromophore At The Caspt2//casscf Resolution
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Asep/md: A Program For The Calculation Of Solvent Effects Combining Qm/mm Methods And The Mean Field Approximation
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
An Averaged Solvent Electrostatic Potential/molecular Dynamics Study Of The Influence Of The Electron Correlation On The Properties Of Liquid Hydrogen Fluoride
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
Theoretical Study Of Liquid Hydrogen Fluoride. Application Of The Averaged Solvent Electrostatic Potential/molecular Dynamics Method
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
Geometry Optimization Of Molecules In Solution: Joint Use Of The Mean Field Approximation And The Free-Energy Gradient Method
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
An Iterative Procedure To Determine Lennard-Jones Parameters For Their Use In Quantum Mechanics/molecular Mechanics Liquid State Simulations
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
A Theoretical Study Of Liquid Alcohols Using Averaged Solvent Electrostatic Potentials Obtained From Molecular Dynamics Simulations: Methanol, Ethanol And Propanol
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Theoretical Calculation Of The Stark Component Of The Solute-Solvent Interaction Energy. Validity Of The Mean Field Approximation In The Study Of Liquids And Solutions
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
A Comparative Study Of Two Qm/mm Methods Testing The Validity Of The Mean Field Approximation
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
Multiconfigurational Self-Consistent And Molecular Mechanics Simulation Of Solvent Effects On The N → Π* Blue Shift Of Pyrimidine
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects By Means Of Averaged Solvent Electrostatic Potentials: Coupled Method
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
A Multiconfiguration Self-Consistent Field/molecular Dynamics Study Of The (N→π*)1 Transition Of Carbonyl Compounds In Liquid Water
Solvent Effects On The 1(N, Π*) Transition Of Formaldehyde In Liquid Water. A Qm/mm Study Using The Mean Field Approximation
A Theoretical Study Of Solvent Effects On The Structure And Uv–vis Spectroscopy Of 3-Hydroxyflavone (3-Hf) And Some Simplified Molecular Models
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