Citation Impact
Citing Papers
Improvement of comparative model accuracy by free-energy optimization along principal components of natural structural variation
2004 StandoutNobel
Anti-Markovnikov alkene oxidation by metal-oxo–mediated enzyme catalysis
2017 StandoutScienceNobel
Expanded therapeutic potential in activity space of next-generation 5-nitroimidazole antimicrobials with broad structural diversity
2013 StandoutNobel
Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59
2012 StandoutNobel
Directed Evolution Mimics Allosteric Activation by Stepwise Tuning of the Conformational Ensemble
2018 StandoutNobel
Dynamic personalities of proteins
2007 StandoutNature
QM/MM Methods for Biomolecular Systems
2009 Standout
Molecular dynamics simulation of nucleic acids: Successes, limitations, and promise
2000
Quantifying energetic contributions to ground state destabilization
2004
Hydrothermal Route for Cutting Graphene Sheets into Blue‐Luminescent Graphene Quantum Dots
2009 Standout
Carbon–heteroatom bond formation catalysed by organometallic complexes
2008 StandoutNature
Computational Enzyme Design
2013 StandoutNobel
Modeling Biotransformation Reactions by Combined Quantum Mechanical / Molecular Mechanical Approaches: From Structure to Activity
2003
Combined quantum and molecular mechanics calculations on metalloproteins
2003
Molecular dynamics simulations of peptides and proteins with a continuum electrostatic model based on screened Coulomb potentials
2003
Theozyme for antibody aldolases. Characterization of the transition-state analogueElectronic supplementary information (ESI) available: MP2/6-31G** energies, imaginary frequencies and cartesian coordinates. See http://www.rsc.org/suppdata/ob/b2/b209636f/
2003
Kemp elimination catalysts by computational enzyme design
2008 StandoutNatureNobel
New insights into the structure and reduction of graphite oxide
2009 Standout
The chemistry of graphene oxide
2009 Standout
Carbon materials for supercapacitor application
2007 Standout
Phosphoramidites: Privileged Ligands in Asymmetric Catalysis
2010 StandoutNobel
Dynamics of the base of ribosomal A-site finger revealed by molecular dynamics simulations and Cryo-EM
2009 StandoutNobel
Materials for electrochemical capacitors
2008 Standout
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens
2003
Direct Exfoliation of Graphite to Graphene in Aqueous Media with Diazaperopyrenium Dications
2013 StandoutNobel
A theoretical elucidation of bilirubin interaction with HSA's lysines: First electrostatic binding site in IIA subdomain
2006
Nanostructured Carbon and Carbon Nanocomposites for Electrochemical Energy Storage Applications
2010
Catalytic Mechanism of Class B2 Metallo-β-lactamase
2006
Exploitation of binding energy for catalysis and design
2009 StandoutNatureNobel
A critical analysis of continuum electrostatics: The screened Coulomb potential–implicit solvent model and the study of the alanine dipeptide and discrimination of misfolded structures of proteins
2002
Understanding Protein Flexibility through Dimensionality Reduction
2003
Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates
2004 StandoutNobel
Quantitative exploration of the molecular origin of the activation of GTPase
2013 StandoutNobel
Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine
2002
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
Theoretical analysis of the role of the solvent on the reaction mechanisms: One‐step versus two‐step ketene–imine cycloaddition
1994
Carbons and Electrolytes for Advanced Supercapacitors
2014 Standout
Extracting subnanometer single shells from ultralong multiwalled carbon nanotubes
2005 StandoutNobel
Assigning the Protonation States of the Key Aspartates in β-Secretase Using QM/MM X-ray Structure Refinement
2006
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
Oxidative Cyclizations in a Nonpolar Solvent Using Molecular Oxygen and Studies on the Stereochemistry of Oxypalladation
2005
Antibiotic Deactivation by a Dizinc β-Lactamase: Mechanistic Insights from QM/MM and DFT Studies
2007
Computational Studies of Enzyme-Catalyzed Reactions: Where Are We in Predicting Mechanisms and in Understanding the Nature of Enzyme Catalysis?
2002
Calibration of the basic strength of the nitrogen groups on the nanostructured carbon materials
2015
Carbon-Based Supercapacitors Produced by Activation of Graphene
2011 StandoutScience
Evolution of Surface Functional Groups in a Series of Progressively Oxidized Graphite Oxides
2006 Standout
Accounting for polarization in molecular simulation
2005
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
2000
Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles
2002 StandoutNobel
The Reaction Mechanism of Paraoxon Hydrolysis by Phosphotriesterase from Combined QM/MM Simulations
2007
Novel insight into neutral medium as electrolyte for high-voltage supercapacitors
2011
Metallo-β-lactamases: Novel Weaponry for Antibiotic Resistance in Bacteria
2006
A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Tuning Carbon Materials for Supercapacitors by Direct Pyrolysis of Seaweeds
2009
Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations
2004
Why Urea Eliminates Ammonia Rather than Hydrolyzes in Aqueous Solution
2007
The Interaction of Bromide Ions with Graphitic Materials
2008
Ab Initio QM/MM Study of Class A β-Lactamase Acylation: Dual Participation of Glu166 and Lys73 in a Concerted Base Promotion of Ser70
2005
Use of Achiral and Meso Ligands To Convey Asymmetry in Enantioselective Catalysis
2003
Enhanced acidity and pH-dependent surface charge characterization of successively oxidized graphite oxides
2005
Laser Scribing of High-Performance and Flexible Graphene-Based Electrochemical Capacitors
2012 StandoutScience
Quantum refinement—a combination of quantum chemistry and protein crystallography
2003
DRIFT study of deuterium-exchanged graphite oxide
2005
Apparent NAC Effect in Chorismate Mutase Reflects Electrostatic Transition State Stabilization
2003 StandoutNobel
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Surface oxides on carbon and their analysis: a critical assessment
2002 Standout
Bacterial Resistance to β-Lactam Antibiotics: Compelling Opportunism, Compelling Opportunity
2005 Standout
Inhibitor Binding by Metallo-β-lactamase IMP-1 from Pseudomonas aeruginosa: Quantum Mechanical/Molecular Mechanical Simulations
2007
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
2002
Pseudobond ab initio QM/MM approach and its applications to enzyme reactions
2005
Examination of the double-layer capacitance of an high specific-area C-cloth electrode as titrated from acidic to alkaline pHs
2006
A High‐Performance Carbon for Supercapacitors Obtained by Carbonization of a Seaweed Biopolymer
2006
Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
2008
Why Is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts?
2003 StandoutNobel
How Much Do Enzymes Really Gain by Restraining Their Reacting Fragments?
2002 StandoutNobel
Enantioselective Oxidation of Aldehydes Catalyzed by Alcohol Dehydrogenase
2012
Determination of enzymatic reaction pathways using QM/MM methods
2003
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Catalytic Mechanism and Metal Specificity of Bacterial Peptide Deformylase: A Density Functional Theory QM/MM Study
2007
Combined Effect of Nitrogen‐ and Oxygen‐Containing Functional Groups of Microporous Activated Carbon on its Electrochemical Performance in Supercapacitors
2008 Standout
Raman Spectra of Graphite Oxide and Functionalized Graphene Sheets
2007 Standout
Mechanisms of Antibiotic Resistance: QM/MM Modeling of the Acylation Reaction of a Class A β-Lactamase with Benzylpenicillin
2005
Enzymatic construction of highly strained carbocycles
2018 StandoutScienceNobel
Surface functional groups of carbons and the effects of their chemical character, density and accessibility to ions on electrochemical performance
2008
Three Decades of β-Lactamase Inhibitors
2010 Standout
QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS
2002
Importance of van der Waals Interactions in QM/MM Simulations
2004
Peptide Hydrolysis in Thermolysin: Ab Initio QM/MM Investigation of the Glu143-Assisted Water Addition Mechanism
2007
Catalytic Mechanism and Performance of Computationally Designed Enzymes for Kemp Elimination
2008 StandoutNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Photochemical Reactivity of Graphene
2009 StandoutNobel
Nonspecific Medium Effects versus Specific Group Positioning in the Antibody and Albumin Catalysis of the Base-Promoted Ring-Opening Reactions of Benzisoxazoles
2004
Asymmetric Catalysis of the Carbonyl-Amine Condensation: Kinetic Resolution of Primary Amines
2017 StandoutNobel
Active sites of nitrogen-doped carbon materials for oxygen reduction reaction clarified using model catalysts
2016 StandoutScience
Allosteric Regulation of the Rotational Speed in a Light-Driven Molecular Motor
2016 StandoutNobel
Synthesis of β-Lactams from Fluoroketenes and Imines: Ab Initio Potential Energy Surfaces in Gas Phase and in Solution
1996
Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes
2009
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
2000
Predicting allosteric mutants that increase activity of a major antibiotic resistance enzyme
2017
Quantum Mechanical Continuum Solvation Models
2005 Standout
Antibiotic Binding to Dizinc β-Lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT Studies
2007
Formation of β-Lactones through Lewis Acid-Promoted [2 + 2] Cycloaddition Reaction. A Theoretical Study
1997
Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes
2004
Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus
2005
Current Status of Transition-State Theory
1996 Standout
Role of the Catalytic Triad and Oxyanion Hole in Acetylcholinesterase Catalysis: An ab initio QM/MM Study
2002
Influence of Structural Fluctuation on Enzyme Reaction Energy Barriers in Combined Quantum Mechanical/Molecular Mechanical Studies
2003
Nitrogen‐Enriched Nonporous Carbon Electrodes with Extraordinary Supercapacitance
2009
A Perspective on Enzyme Catalysis
2003 Science
Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions
2004
The Large Electrochemical Capacitance of Microporous Doped Carbon Obtained by Using a Zeolite Template
2007
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
2009 Standout
Phase-Pure Cu,Zn,Al Hydrotalcite-like Materials as Precursors for Copper rich Cu/ZnO/Al2O3 Catalysts
2009
Structural Reorganization and Preorganization in Enzyme Active Sites: Comparisons of Experimental and Theoretically Ideal Active Site Geometries in the Multistep Serine Esterase Reaction Cycle
2008
Concerted Amidation of Activated Esters: Reaction Path and Origins of Selectivity in the Kinetic Resolution of Cyclic Amines via N-Heterocyclic Carbenes and Hydroxamic Acid Cocatalyzed Acyl Transfer
2014
The Active Site of Methanol Synthesis over Cu/ZnO/Al 2 O 3 Industrial Catalysts
2012 StandoutScience
Works of Dimas Suárez being referenced
Water-Assisted Alkaline Hydrolysis of Monobactams: A Theoretical Study
2002
New developments in applying quantum mechanics to proteins
2001
PM3‐compatible zinc parameters optimized for metalloenzyme active sites
2004
Ketone–Alcohol Hydrogen‐Transfer Equilibria: Is the Biooxidation of Halohydrins Blocked?
2010
Molecular dynamics simulations of the dinuclear zinc‐β‐lactamase from Bacteroides fragilis complexed with imipenem
2002
Quantum mechanical and molecular dynamics simulations of ureases and Zn β‐lactamases
2006
Solvent effects on the stereoselectivity of ketene–imine cycloaddition reactions
1995
A Combined Theoretical and Experimental Research Project into the Aminolysis of β‐Lactam Antibiotics: The Importance of Bifunctional Catalysis
2003
Acylation of Class A β-lactamases by Penicillins: A Theoretical Examination of the Role of Serine 130 and the β-lactam Carboxylate Group
2001
Infrared Spectroscopy of Carbon Materials: A Quantum Chemical Study of Model Compounds
2003
Contribution of the Basal Planes to Carbon Basicity: An Ab Initio Study of the H3O+−π Interaction in Cluster Models
1998
Competition between Wolff Rearrangement and 1,2-Hydrogen Shift in β-Oxy-α-ketocarbenes: Electrostatic and Specific Solvent Effects
1999
Pyrone-Like Structures as Novel Oxygen-Based Organic Superbases
2000
Solvent effects on hetero Diels–Alder reactions of sulfur dioxide with 1,3-dienes
1994
A Theoretical Study of the Aminolysis Reaction of Lysine 199 of Human Serum Albumin with Benzylpenicillin: Consequences for Immunochemistry of Penicillins
2001
Ab Initio Study of the Thermal and Lewis Acid-Catalyzed Hetero Diels-Alder Reactions of 1,3-Butadiene and Isoprene with Sulfur Dioxide
1994
Hetero-diels-alder additions of sulfur dioxide to 1,3-dienes: a proposal for a new reactive diene from ab initio calculations
1995
A Comparative Analysis of the Mechanisms of Cheletropic and Diels-Alder Reactions of 1,3-Dienes with Sulfur Dioxide: Kinetic and Thermodynamic Controls
1995
Quantum Chemical Study on the Coordination Environment of the Catalytic Zinc Ion in Matrix Metalloproteinases
2006
Quantum Chemical Study of Ester Aminolysis Catalyzed by a Single Adenine: A Reference Reaction for the Ribosomal Peptide Synthesis
2001
Cu hydrotalcite-like compounds: Morphological, structural and microstructural properties
2006
Basic Surface Oxides on Carbon Materials: A Global View
2003
On the nature of basic sites on carbon surfaces: an overview
2004
Ab initio study of the Lewis acid-catalyzed Diels-Alder reaction of sulfur dioxide with isoprene: regioselectivity and stereoselectivity
1994
Molecular Dynamics Simulations of the Mononuclear Zinc-β-lactamase fromBacilluscereusComplexed with Benzylpenicillin and a Quantum Chemical Study of the Reaction Mechanism
2001
Zinc Metallo-β-Lactamase fromBacteroides fragilis: A Quantum Chemical Study on Model Systems of the Active Site
2000
Theoretical Study of the Zwittazido Cleavage of 4-Azido-2-pyrrolinones: The Role of Solvent and Substituents
1997
Zn2+catalysed hydrolysis of β-lactams: experimental and theoretical studies on the influence of the β-lactam structure
2004
Molecular Dynamics Simulations of the Mononuclear Zinc-β-lactamase fromBacillus Cereus
2001
Molecular Dynamics Study of the IIA Binding Site in Human Serum Albumin: Influence of the Protonation State of Lys195 and Lys199
2000
Insights into the Acylation Mechanism of Class A β-Lactamases from Molecular Dynamics Simulations of the TEM-1 Enzyme Complexed with Benzylpenicillin
2002
Contribution of Pyrone-Type Structures to Carbon Basicity: An ab Initio Study
1999
Competition between Hetero-Diels−Alder and Chelotropic Addition of Sulfur Dioxide. Theoretical and Experimental Substituent Effects on the Relative Stability of 3,6-Dihydro-1,2-oxathiin-2-oxides (Sultines) and 2,5-Dihydrothiophene-1,1-dioxides (Sulfolenes). Anomeric Effects in Sultine and 6-Substituted Derivatives
2000
Theoretical study of the gas‐phase addition of HF and HCl to ethylene: Analysis of the catalytic action of dimeric halides
1995
Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems
2000
Theoretical Study of the Water-Assisted Aminolysis of β-Lactams: Implications for the Reaction between Human Serum Albumin and Penicillins
2000
Ureases: Quantum Chemical Calculations on Cluster Models
2003
Insights into the Structure and Dynamics of the Dinuclear Zinc β-Lactamase Site from Bacteroides fragilis
2002
ANACAL: a program to carry out a configurational analysis of the wave function of reactive systems
1993
A Computational Study of the Deacylation Mechanism of Human Butyrylcholinesterase
2006