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Citing Papers
On the relationship between folding and chemical landscapes in enzyme catalysis
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1991
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The functional architecture of the acetylcholine nicotinic receptor explored by affinity labelling and site-directed mutagenesis
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2000
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Structural determinants of water permeation through aquaporin-1
2000 StandoutNatureNobel
The approach to understanding aromatic hydrocarbon carcinogenesis. The central role of radical cations in metabolic activation
1992
Structure and dynamics of a proton wire: a theoretical study of H+ translocation along the single-file water chain in the gramicidin A channel
1996
Mutations in the channel domain of a neuronal nicotinic receptor convert ion selectivity from cationic to anionic
1992 Nature
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Cyclobis(paraquat‐p‐phenylene). A Tetracationic Multipurpose Receptor
1988 StandoutNobel
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1993
Extracting subnanometer single shells from ultralong multiwalled carbon nanotubes
2005 StandoutNobel
A model for the hydrogen bond
1975
Macrocyclic receptor chemistry: Experimental and theoretical studies on molecular recognition
1983 StandoutNobel
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2004
MCSCF Study of the SN2 Menshutkin Reaction in Aqueous Solution within the Polarizable Continuum Model
1998
Solvent effects on the potential energy surface of the 1:1 complex of water and formamide: Application of the polarizable continuum model to the study of nonadditive effects
1996
Multi-ion complexes in the stratosphere—implications for trace gases and aerosol
1980 StandoutNatureNobel
Azidoazomethine−Tetrazole Isomerism in Solution: A Thermochemical Study
1998
Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization
2010 StandoutNobel
Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution
1996
Measurement of the ground-state distributions in bistable mechanically interlocked molecules using slow scan rate cyclic voltammetry
2011 StandoutNobel
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2001
A new paradigm for electrostatic catalysis of radical reactions in vitamin B 12 enzymes
2007 StandoutNobel
Advances in Molecular Diamagnetism
1966
Supramolecular Chemistry: Receptors, Catalysts, and Carriers
1985 StandoutScienceNobel
Keeping the shape but changing the charges: A simulation study of urea and its iso-steric analogs
1996 StandoutNobel
A chemically and electrochemically switchable molecular shuttle
1994 StandoutNatureNobel
Hydration scheme of the purine and pyrimidine bases and base-pairs of the nucleic acids
1979
Binding of Acetylcholine and Quaternary Ammonium Cations to Macrocyclic and Acyclic “Phane” Esters. Evaluation of the Cation−π Primary Interaction through Adaptive Aromatic Hosts
1998
Hydrophobic Effects. Opinions and Facts
1993
Properties of urea–water solvation calculated from a new a b i n i t i o polarizable intermolecular potential
1991
On the cavity model for solvent shifts of excited states — a critical appraisal
1992
Metabolism of polycyclic compounds. 21. The metabolism of phenanthrene in rabbits and rats: dihydrodihydroxy compounds and related glucosiduronic acids
1962
Evaluation of dispersion—repulsion contributions to the solvation energy. Calibration of the uniform approximation with the aid of RISM calculations
1993
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
1999 Standout
Alkali Metal Cation−π Interactions Observed by Using a Lariat Ether Model System
2001
Common theoretical framework for quantum chemical solvent effect theories
1992
Continuum models of environmental effects on molecular structure and mechanisms in chemistry and biology
1992
Molecular Structures of Cation···π(Arene) Interactions for Alkali Metals with π-and σ-Modalities
2002
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
1982 StandoutNobel
Solvent effect theories: Quantum and classical formalisms and their applications in chemistry and biochemistry
1992
The Relationship between Binding Models of TMA with Furan and Imidazole and the Molecular Electrostatic Potentials: DFT and MP2 Computational Studies
2001
Evaluation of synthetic linear motor-molecule actuation energetics
2006 StandoutNobel
Binding of Acetylcholine and Tetramethylammonium to a Cyclophane Receptor: Anion's Contribution to the Cation−π Interaction
2002
Enzyme-catalysed reactions of polycyclic hydrocarbons with deoxyribonucleic acid and protein in vitro
1968
The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species
2001
Cyclobis(paraquat‐p‐phenylen), ein tetrakationischer Mehrzweckrezeptor
1988 StandoutNobel
SCF-MO-LCGO studies on hydrogen bonding. The water dimer
1971
Fluorine in Pharmaceuticals: Looking Beyond Intuition
2007 StandoutScience
Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model
1997
Nonempirical intermolecular potentials for urea–water systems
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Neural Science
2000 StandoutNobel
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Ab Initio Study of the SN2 Reaction CH3Cl + Cl- → Cl- + CH3Cl in Supercritical Water with the Polarizable Continuum Model
1997
Solvation of chromone using combined Discrete/SCRF models
1998
Binding Energy, Specificity, and Enzymic Catalysis: The Circe Effect
1975
Remarkable patterns of surface water ordering around polarized buckminsterfullerene
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Medium effects on the molecular electronic structure
1988
Reversible Photocontrol of Biological Systems by the Incorporation of Molecular Photoswitches
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Self-consistent molecular orbital methods. XVII. Geometries and binding energies of second-row molecules. A comparison of three basis sets
1976 StandoutNobel
Molecular Receptors. Structural Effects and Substrate Recognition in Binding of Organic and Biogenic Ammonium Ions by Chiral Polyfunctional Macrocyclic Polyethers Bearing Amino‐Acid and Other Side‐Chains
1982
An optimized potential function for the calculation of nucleic acid interaction energies I. Base stacking
1978
Strength of the NH···OC and CH···OC Bonds in Formamide andN-Methylacetamide Dimers
2001
The implementation of density functional theory within the polarizable continuum model for solvation
1994
Crystal Structure of a CAP-DNA Complex: the DNA Is Bent by 90°
1991 StandoutScienceNobel
Monte Carlo simulations of proton pumps: On the working principles of the biological valve that controls proton pumping in cytochrome c oxidase
2006 StandoutNobel
Spin—spin coupling and the conformational states of peptide systems
1976
Ion nucleation—a potential source for stratospheric aerosols
1982 StandoutNatureNobel
Polarizable continuum model calculations including electron correlation in the ab initio wavefunction
1993
Free energy and entropy for inserting cavities in water: Comparison of Monte Carlo simulation and scaled particle theory results
1997
Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents—A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation
1998
Solvent effects on the internal rotation of neutral and protonated glyoxal
1996
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Qualitative and quantitative studies on the metabolism of a series of aromatic hydrocarbons by rat-liver preparations
1970
Supramolecular assemblies from uranyl ion complexes of hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
2002
Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution
1998 StandoutNobel
DefPol: New procedure to build molecular surfaces and its use in continuum solvation methods
1998
Structure and mechanism of the reversible photoswitch of a fluorescent protein
2005 StandoutNobel
Arene Oxides: A New Aspect of Drug Metabolism
1974 StandoutScience
Ab initio study of the internal rotation barrier of formamide and the formamide–H2O complex
1993
Solute-solvent interactions
1993
How Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP) Investigation
2000
Ab initio molecular orbital study on the effects of zinc ion, its ligands and ionic amino acid residues for proton transfer energetics between glu 270 and Zn co-ordinated water molecule in carboxypeptidase A
1982
Enzyme millisecond conformational dynamics do not catalyze the chemical step
2009 StandoutNobel
Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies
2000
Nucleation and Molecular clustering about ions
1979
Quantum Mechanical Continuum Solvation Models
2005 Standout
Cavitation and Electrostatic Free Energy for Molecular Solutes in Liquid Crystals
1996
Experimental Evidence for Alkali Metal Cation−π Interactions
2000
Cation−π Interactions in Proteins: Can Simple Models Provide an Accurate Description?
1999
A molecular shuttle
1991 StandoutNobel
CARBONIC ANHYDRASE: THEORETICAL STUDIES OF DIFFERENT HYPOTHESES
1981
Mechanically induced intramolecular electron transfer in a mixed-valence molecular shuttle
2012 StandoutNobel
NMR scalar couplings across Watson–Crick base pair hydrogen bonds in DNA observed by transverse relaxation-optimized spectroscopy
1998 StandoutNobel
Attenuated T 2 relaxation by mutual cancellation of dipole–dipole coupling and chemical shift anisotropy indicates an avenue to NMR structures of very large biological macromolecules in solution
1997 StandoutNobel
Electron correlation and solvation effects. I. Basic formulation and preliminary attempt to include the electron correlation in the quantum mechanical polarizable continuum model so as to study solvation phenomena
1991
Studies of solvent effects using density functional theory. Co-operative interactions in H3N…HBr proton transfer
1994
Proton Transfer in the Enzyme Carbonic Anhydrase: An ab Initio Study
1998
Ab initio study of the solvent effect on the basicity of methylamines
1984
Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation
1991
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
1955 Standout
Quantum/Classical Mechanical Comparison of Cation−π Interactions between Tetramethylammonium and Benzene
2001
C13 Nuclear Magnetic Resonance Spectroscopy. IV. Aniline, N,N-Dimethylaniline, and Their Methyl Derivatives: Steric Inhibition of Conjugation
1963 StandoutNobel
Transition-state stabilization in the mechanism of tyrosyl-tRNA synthetase revealed by protein engineering.
1985 StandoutNobel
First principles implementation of solvent effects without outlying charge error
1997
The spontaneous insertion of proteins into and across membranes: The helical hairpin hypothesis
1981 StandoutNobel
n-Alkyl alcohols at the water/vapour and water/benzene interfaces: a study on phase transfer energies
2000
Comparison of Electronic Structure Theories for Solvated Molecules: RISM-SCF versus PCM
2004
Cation–π interactions between ammonium ion and aromatic rings: an energy decomposition study
2002
Magnetic Susceptibility of Molecular Carbon: Nanotubes and Fullerite
1994 StandoutScienceNobel
The influence of polarization functions on molecular orbital hydrogenation energies
1973 StandoutNobel
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
2010 StandoutNobel
In Vitro Transformation of Rodent Cells by K-Region Derivatives of Polycyclic Hydrocarbons
1971
Works of A. Pullman being referenced
Energy profiles in the gramicidin A channel
1987
Cation binding to “crown” ethers: An ab initio model study
1975
An ab initio study of the hydration and ammoniation of ammonium ions
2009
Improvements of the continuum model. 1. Application to the calculation of the vaporization thermodynamic quantities of nonassociated liquids
1988
On the electrostatic properties of papain in relation to its enzymatic activity
1983
Components of the interaction energy of benzene with Na+ and methylammonium cations
2001
Cation–ligand interactions: Reproduction of extended basis set Ab initio SCF computations by the SIBFA 2 additive procedure
1985
Quantum mechanical studies of environmental effects on biomolecules. An ab initio study of the hydration of dimethylphosphate
1975
A non-empirical study of the hydrogen bond between peptide units
1970
Recherches expérimentales et théoriques sur l’anisotropie diamagnétique des composés aromatiques non-benzénoides et des systèmes quinoniques
1952
Quantum‐mechanical studies of environmental effects on biomolecules II. Hydration sites in purines and pyrimidines
1973
AN AB INITIO QUANTUM‐MECHANICAL INVESTIGATION ON THE ROTATIONAL ISOMERISM IN AMIDES AND ESTERS
1973
On the electronic structure of the hydrogen-bond: Formamide and its dimers
1968
Les Théories Électroniques de la Chimie Organique
1952
Theoretical study of binding of tetramethylammonium ion with aromatics
1997
Ab initio Calculations on cytosine, thymine and adenine
1969
Hydrogen bonding in pure and aqueous formamide
1978
Intermolecular interactions: Elaboration on an additive procedure including an explicit charge‐transfer contribution
1986
A non-empirical study of hydrogen bonding in the dimer of formamide
1970
Experimental and quantum-chemical studies of the dipole moments of quinoline and indole
1970
QUANTUM‐MECHANICAL STUDIES OF ENVIRONMENTAL EFFECTS ON BIOMOLECULES I. HYDRATION OF FORMAMIDE
1973
Contribution of theoretical chemistry to the study of ion transport through membranes
1991
Model studies on the active site of carbonic anhydrase: Ligand properties and CO2 binding
1979
Electronic Structure and Carcinogenic Activity of Aromatic Molecules New Developments
1955
Molecular electrostatic potentials: Comparison of ab initio and CNDO results
1972
Computations of intermolecular interactions: Expansion of a charge‐transfer energy contribution in the framework of an additive procedure. Applications to hydrogen‐bonded systems
1982
All valence-electrons calculations of the biological purines and pyrimidines
1968
Use of the overlap multipole expansion for approximating molecular electrostatic potentials
1979
On the origin of the reverse order of intrinsic affinities towards H+ and Li+ in the series NH3 to N(CH3)3
1975