Citation Impact
Citing Papers
On the relationship between folding and chemical landscapes in enzyme catalysis
2008 StandoutNobel
AB INITIO QUANTUM CHEMICAL AND MIXED QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) METHODS FOR STUDYING ENZYMATIC CATALYSIS
2005
Theoretical Modeling of Enzyme Catalytic Power: Analysis of “Cratic” and Electrostatic Factors in Catechol O -Methyltransferase
2003
Computational design of soluble and functional membrane protein analogues
2024 StandoutNatureNobel
Structure⧸Function Correlations of Proteins using MM, QM⧸MM, and Related Approaches: Methods, Concepts, Pitfalls, and Current Progress
2003 StandoutNobel
Constraining the electron densities in DFT method as an effective way forab initio studies of metal-catalyzed reactions
2000 StandoutNobel
AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high‐resolution modeling
2004
Theoretical Evaluation of the Substrate‐Assisted Catalysis Mechanism for the Hydrolysis of Phosphate Monoester Dianions
2007
QM/MM Methods for Biomolecular Systems
2009 Standout
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method
2002
On the suitability of strictly localized orbitals for hybrid QM/MM calculations
2006
Modeling Biotransformation Reactions by Combined Quantum Mechanical / Molecular Mechanical Approaches: From Structure to Activity
2003
The Amber biomolecular simulation programs
2005 Standout
The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions
2009 StandoutNobel
Comparison of Different Quantum Mechanical/Molecular Mechanics Boundary Treatments in the Reaction of the Hepatitis C Virus NS3 Protease with the NS5A/5B Substrate
2007
Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models
2009 StandoutNobel
Why nature really chose phosphate
2013 StandoutNobel
Generalized Hybrid‐Orbital Method for Combining Density Functional Theory with Molecular Mechanicals
2005
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
Treatment of the outlying charge in continuum solvation models
1996
Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes
1982 Standout
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide: A Reference Solution Reaction for Studies of Serine Proteases
2000 StandoutNobel
Transition State Analogues for Nucleotidyl Transfer Reactions: Structure and Stability of Pentavalent Vanadate and Phosphate Ester Dianions
2006
Hybrid Quantum Mechanics/Molecular Mechanics Simulations with Two-Dimensional Interpolated Corrections: Application to Enzymatic Processes
2006
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent‐excluding surface
1994
Ab Initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution
1996 StandoutNobel
The time required for water attack at the phosphorus atom of simple phosphodiesters and of DNA
2006
Converting structural information into an allosteric-energy-based picture for elongation factor Tu activation by the ribosome
2011 StandoutNobel
A pseudobond approach to combining quantum mechanical and molecular mechanical methods
1999
Direct Calorimetric Measurement of Enthalpy of Adsorption of Carbon Dioxide on CD-MOF-2, a Green Metal–Organic Framework
2013 StandoutNobel
Hybrid QM/MM Potentials of Mean Force with Interpolated Corrections
2004
Self-consistent reaction field theory of solvent effects
1975
Ab Initio QM/MM Simulation with Proper Sampling: “First Principle” Calculations of the Free Energy of the Autodissociation of Water in Aqueous Solution
2002 StandoutNobel
The ONIOM Method and Its Applications
2015
The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
2000
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
2000
On the Mechanism of Hydrolysis of Phosphate Monoesters Dianions in Solutions and Proteins
2006 StandoutNobel
Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles
2002 StandoutNobel
Determination of extremely localized molecular orbitals and their application to quantum mechanics/molecular mechanics methods and to the study of intramolecular hydrogen bonding
2003
Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method
2004
Redistributed Charge and Dipole Schemes for Combined Quantum Mechanical and Molecular Mechanical Calculations
2005
Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics
1999
A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods
1996
Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods
1999
Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations
2004
New implementation of a combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals
2007
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Dineopentyl Phosphate Hydrolysis: Evidence for Stepwise Water Attack
2008 StandoutNobel
The neglect of diatomic differential overlap (NDDO) fragment self-consistent field method for the treatment of very large covalent systems
1994
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
On the Origin of Potential Barrier for the Reaction OH- + CO2 → HCO3- in Water: Studies by Using Continuum and Cluster Solvation Methods
2002
Computer Simulation of the Chemical Catalysis of DNA Polymerases: Discriminating between Alternative Nucleotide Insertion Mechanisms for T7 DNA Polymerase
2003 StandoutNobel
Development and Applications of Disulfonimides in Enantioselective Organocatalysis
2015 StandoutNobel
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
2002
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
1996
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation
1989
On the Energetics of ATP Hydrolysis in Solution
2009 StandoutNobel
Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin
1998 StandoutNobel
Electrostatic origin of the mechanochemical rotary mechanism and the catalytic dwell of F1-ATPase
2011 StandoutNobel
Pseudobond ab initio QM/MM approach and its applications to enzyme reactions
2005
Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems
1999
Chemically Optimizing Operational Efficiency of Molecular Rotary Motors
2014 StandoutNobel
Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries
1997 Standout
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
2008
A Comparative Study of Claisen and Cope Rearrangements Catalyzed by Chorismate Mutase. An Insight into Enzymatic Efficiency: Transition State Stabilization or Substrate Preorganization?
2003
Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?
2003 StandoutNobel
Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum-Mechanical and Molecular-Mechanical Calculations
2007
How Much Do Enzymes Really Gain by Restraining Their Reacting Fragments?
2002 StandoutNobel
Determination of enzymatic reaction pathways using QM/MM methods
2003
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
A multiconfiguration self-consistent reaction field response method
1994
Proposition for the acylation mechanism of serine proteases: A one-step process?
1996
Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches
2000
Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method
1996
Incorporation of solvent effects into density functional calculations of molecular energies and geometries
1995
A Critical Evaluation of Different QM/MM Frontier Treatments with SCC-DFTB as the QM Method
2005
Geometry optimization of molecular structures in solution by the polarizable continuum model
1998 Standout
Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: A design-carbon atom with five valence electrons
2007
YinYang Atom: A Simple Combined ab Initio Quantum Mechanical Molecular Mechanical Model
2007
QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS
2002
Elucidation of Hydrolysis Mechanisms for Fatty Acid Amide Hydrolase and Its Lys142Ala Variant via QM/MM Simulations
2006
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
1981 Standout
Simple minimum principle to derive a quantum-mechanical/ molecular-mechanical method
2004
Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems
2005
1998
QM/MM Boundaries Across Covalent Bonds: A Frozen Localized Molecular Orbital-Based Approach for the Effective Fragment Potential Method
2000
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
1996 Standout
On Possible Pitfalls in ab Initio Quantum Mechanics/Molecular Mechanics Minimization Approaches for Studies of Enzymatic Reactions
2005 StandoutNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations
1998
Self-Consistent Strictly Localized Orbitals
2007
Characterization of Low-Barrier Hydrogen Bonds. 6. Cavity Polarity Effects on the Formic Acid−Formate Anion Model System. An ab Initio and DFT Investigation
1998
A Hybrid QM−MM Potential Employing Hartree−Fock or Density Functional Methods in the Quantum Region
1999
Langevin Dipoles Model for ab Initio Calculations of Chemical Processes in Solution: Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes and Conformational Analysis in Aqueous Solution
1997 StandoutNobel
Geometry optimization with QM/MM methods II: Explicit quadratic coupling
2006
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
1998 Standout
Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution
1998 StandoutNobel
Equilibrium and nonequilibrium solvation and solute electronic structure
1990
Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution
1997
Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights
2003 StandoutNobel
QM/MM: what have we learned, where are we, and where do we go from here?
2006
Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase
2003 StandoutNobel
Design of a Next Generation Force Field: The X-POL Potential
2007
Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes
2005
Origin of the Catalytic Power of Acetylcholinesterase: Computer Simulation Studies
1998 StandoutNobel
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
1993 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
A Fundamental Assumption about OH- Attack in Phosphate Ester Hydrolysis Is Not Fully Justified
1997 StandoutNobel
Mixedab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide
1999
How important are entropic contributions to enzyme catalysis?
2000 StandoutNobel
Dual-topology/dual-coordinate free-energy simulation using QM/MM force field
2005
Enzymatic Reactions of Triosephosphate Isomerase: A Theoretical Calibration Study
2002
An approximate DFT method for QM/MM simulations of biological structures and processes
2003
On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution
2008 StandoutNobel
Quantum Mechanical Predictions of the Stereoselectivities of Proline-Catalyzed Asymmetric Intermolecular Aldol Reactions
2003 StandoutNobel
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
2006
Nucleophilic Attack on Phosphate Diesters: A Density Functional Study of In−Line Reactivity in Dianionic, Monoanionic, and Neutral Systems
2006
Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
1996
Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation
1991
Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems
2006 StandoutNobel
Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method
2004
Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree−Fock Wave Functions with Molecular Mechanics
2004
Enzyme mechanisms with hybrid quantum and molecular mechanical potentials. I. Theoretical considerations
1996
Hybrid classical quantum force field for modeling very large molecules
1996
Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
2003 StandoutNobel
Improved pseudobonds for combined ab initio quantum mechanical/molecular mechanical methods
2004
Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface
2000
Theoretical Study on the Acidities of Chiral Phosphoric Acids in Dimethyl Sulfoxide: Hints for Organocatalysis
2013
How Well Does Microsolvation Represent Macrosolvation? A Test Case: Dynamics of Decarboxylation of 4-Pyridylacetic Acid Zwitterion
2002
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
2010 StandoutNobel
Works of Daniel Rinaldi being referenced
Electrostatic component of solvation: Comparison of SCRF continuum models
2003
A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra
2006
A quantum chemical approach to dielectric solvent effects in molecular liquids
1976
Influence of dispersion forces on the electronic structure of a solvated molecule
1986
Theoretical Studies of the Hydroxide-Catalyzed P−O Cleavage Reactions of Neutral Phosphate Triesters and Diesters in Aqueous Solution: Examination of the Changes Induced by H/Me Substitution
2005
Reaction field factors for a multipole distribution in a cavity surrounded by a continuum
1993
Polarisabilites mol�culaires et effet di�lectrique de milieu � l'�tat liquide. �tude th�orique de la mol�cule d'eau et de ses dim�res
1973
Solvent effects in infrared spectroscopy: a computational approach
1996
Liquid-State Quantum Chemistry: An Improved Cavity Model
1994
Lamé's functions and ellipsoidal harmonics for use in chemical physics
1982
Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths
1996
Intramolecular electron correlation in the self-consistent reaction field model of solvation. A MP2/6-31G** ab initio study of the NH3HCl complex
1992
Solvent effects on molecular geometries and isomerization processes: a study of push-pull ethylenes in solution
1993
A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives
2004
Ab initio SCF calculations on electrostatically solvated molecules using a deformable three axes ellipsoidal cavity
1983
Fast geometry optimizationin self‐cosistent reaction field computations on solvated molecules
1992
Hydroxide Ion in Liquid Water: Structure, Energetics, and Proton Transfer Using a Mixed Discrete-Continuum ab Initio Model
1995
Effects of the solvent reaction field on the geometrical structures of hexahydrate metallic cations
1991
Quantum mechanical computations on very large molecular systems: The local self‐consistent field method
1994
Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution
1996