Citation Impact
Citing Papers
Loss of conformational entropy in protein folding calculated using realistic ensembles and its implications for NMR-based calculations
2014 StandoutNobel
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride
2010
GROMACS: Fast, flexible, and free
2005 Standout
A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations
2006
High-resolution crystal structure of human protease-activated receptor 1
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Structure and function of an irreversible agonist-β2 adrenoceptor complex
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Oncogenic Mutations Counteract Intrinsic Disorder in the EGFR Kinase and Promote Receptor Dimerization
2012 StandoutNobel
Why ion pair reversal by protein engineering is unlikely to succeed
1988 StandoutNatureNobel
Structure and dynamics of the M3 muscarinic acetylcholine receptor
2012 StandoutNatureNobel
The GROMOS software for biomolecular simulation: GROMOS05
2005
Nonpolar solutes enhance water structure within hydration shells while reducing interactions between them
2005 StandoutNobel
A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations
2001
Self-Organization of CdSe Nanocrystallites into Three-Dimensional Quantum Dot Superlattices
1995 StandoutScienceNobel
The dielectric constant of water. Computer simulations with the MCY potential
1985
Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions
1991
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Surface structure of simple fluids
1972
Near-native structure refinement using in vacuo energy minimization
2007 StandoutNobel
Nonequilibrium solvation effects on reaction rates for model SN2 reactions in water
1989
Time-Dependent Properties of Liquid Water: A Comparison of Car−Parrinello and Born−Oppenheimer Molecular Dynamics Simulations
2006
A Monte Carlo study of structural and thermodynamic properties of water: dependence on the system size and on the boundary conditions
1980
Dipoles localized at helix termini of proteins stabilize charges.
1991 StandoutNobel
Molecular dynamics simulation of dielectric properties of water
1987
Integral equation theories for predicting water structure around molecules
1999
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
Transition structures for the interchange of hydrogen atoms within the water dimer
1990 StandoutNobel
A new determination of the structure of water at 25°C
1986
Converting structural information into an allosteric-energy-based picture for elongation factor Tu activation by the ribosome
2011 StandoutNobel
How the unit cell surface charge distribution affects the energetics of ion–solvent interactions in simulations
1994
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
1982 Standout
Computer Simulation of Liquids
2017 Standout
Molecular simulation of the phase behavior of noble gases using accurate two-body and three-body intermolecular potentials
1999
Molecular dynamics scheme for precise estimation of electrostatic interaction via zero-dipole summation principle
2011
Nonadditive, three-body dipoles and forces on nuclei: New interrelations and an electrostatic interpretation
1996
Tunneling splittings in the water dimer: Further development of the theory
1988
The structure of water dimer from molecular beam electric resonance spectroscopy
1977
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
1993 Standout
Accounting for polarization in molecular simulation
2005
Dipole moment fluctuation formulas in computer simulations of polar systems
1983
A Monte Carlo study of ion–water clusters
1976
Molecular dynamics of the A+BC reaction in rare gas solution
1986
A new flexible/polarizable water model
1991
Electrostatic interactions in periodic Coulomb and dipolar systems
1989
Non-destructive molecular-dynamics simulation of the chemical potential of a fluid
1982
Keeping the shape but changing the charges: A simulation study of urea and its iso-steric analogs
1996 StandoutNobel
Surface structure and surface tension: Perturbation theory and Monte Carlo calculation
1974
On the calculation of the frequency-dependent dielectric constant in computer simulations
1983
The computer simulation of polar liquids
1979
Catalytic iron-carbene intermediate revealed in a cytochrome c carbene transferase
2018 StandoutNobel
The dielectric constant of SPC/E water
1989
Thermodynamic and dielectric properties of polar lattices
1976
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
2009
Taming the Ewald sum in molecular dynamics simulations of solvated proteins via a multiple time step algorithm
1996
Application of systematic sequences of wave functions to the water dimer
1992
Determining the shear viscosity of model liquids from molecular dynamics simulations
2002
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
1984
What is "liquid"? Understanding the states of matter
1976 Standout
A study of solid and liquid carbon tetrafluoride using the constant pressure molecular dynamics technique
1983
Static dielectric properties of Stockmayer fluids
1980
Nonlocal Dielectric Saturation in Liquid Water
1997
A surface constrained all-atom solvent model for effective simulations of polar solutions
1989 StandoutNobel
Convergence characteristics of Monte Carlo–Metropolis computer simulations on liquid water
1979
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
1996 Standout
Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system
2013
Convergence acceleration in Monte Carlo computer simulation on water and aqueous solutions
1983
Molecular dynamics free energy simulations: Influence of the truncation of long-range nonbonded electrostatic interactions on free energy calculations of polar molecules
1994
Molecular dynamics with coupling to an external bath
1984 Standout
The gas-liquid surface tension of argon: A reconciliation between experiment and simulation
2014
The role of state specificity in unimolecular rate theory
1989
Isothermal–isobaric molecular dynamics simulation of liquid water
1990
Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics
2006
A generalized reaction field method for molecular dynamics simulations
1995
The surface tension of water: A Monte Carlo calculation using an umbrella sampling algorithm
1980
Structural and energetic effects of truncating long ranged interactions in ionic and polar fluids
1985
COMPUTER SIMULATIONS WITH EXPLICIT SOLVENT: Recent Progress in the Thermodynamic Decomposition of Free Energies and in Modeling Electrostatic Effects
1998
Femtosecond Activation of Reactions and the Concept of Nonergodic Molecules
1998 StandoutScienceNobel
Ewald sum of the Rotne–Prager tensor
1986
A new Monte Carlo method for calculating surface tension
1976
The influence of boundary conditions used in machine simulations on the structure of polar systems
1980
Ornstein–Zernike Relation and Percus–Yevick Approximation for Fluid Mixtures
1970
A method for the extrapolation of pair distribution functions
1977
Solvent effects on molecular spectra. III. Absorption to and emission from the lowest singlet (n,π*) state of dilute pyrimidine in water
1993
Colloidal crystals
1983
Monte carlo results for hydrogen bond distributions in liquid water
1980
Molecular dynamics calculation of the dielectric constant without periodic boundary conditions. I
1979
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Solvent effects on molecular spectra. II. Simulations of hydrated clusters and dilute solutions of pyrimidine in its lowest (n,π*) singlet excited state
1993
An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions
2009
Liquid water with an ab initio potential: X-ray and neutron scattering from 238 to 368 K
1992
Computer simulation of the dynamics of aqueous solvation
1988
Three-body interactions in fluids from molecular simulation: Vapor–liquid phase coexistence of argon
1996
Thermodynamics and quantum corrections from molecular dynamics for liquid water
1983
The extended Ewald method: A general treatment of long-range electrostatic interactions in microscopic simulations
1988 StandoutNobel
Relativistic pseudopotential calculations on Xe2, RnXe, and Rn2: The van der Waals properties of radon
1998
Calculation of interfacial properties using molecular simulation with the reaction field method: Results for different water models
2010
Tests of effective pair potentials for water: Predicted ice structures
1982
A test of the accuracy of an effective pair potential for liquid water
1981
A model for the simulation of an aqueous dipeptide solution
1979
Total cross section measurements for the scattering of argon by aliphatic hydrocarbons
1975 StandoutNobel
Monte Carlo investigations of a Gay—Berne liquid crystal
1993
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Computer simulations of protein functions: Searching for the molecular origin of the replication fidelity of DNA polymerases
2005 StandoutNobel
Non-equilibrium molecular dynamics study of the rheological properties of diatomic liquids
1981
Soft-Sphere Equation of State
1970
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
1992 Standout
Intermolecular pontentials: Interaction of water with lysozyme
1977
Reaction field, screening, and long-range interactions in simulations of ionic and dipolar systems
1994
An effective pair potential for liquid carbon disulphide
1981
The role of long ranged forces in determining the structure and properties of liquid water
1983
Monte Carlo studies of the structure of dilute aqueous sclutions of Li+, Na+, K+, F−, and Cl−
1981
Protein Control of Redox Potentials of Iron−Sulfur Proteins
1996 StandoutNobel
Femtosecond laser control of a chemical reaction
1992 StandoutNatureNobel
Theories of intramolecular vibrational energy transfer
1991
Femtosecond dynamics of dissociation and recombination in solvent cages
1993 StandoutNatureNobel
Taming the Ewald sum in the computer simulation of charged systems
1987
Properties of flexible water models
1991
On the theory and computer simulation of dipolar fluids
1982
Comparison of simple potential functions for simulating liquid water
1983 Standout
Isotropic periodic sum: A method for the calculation of long-range interactions
2005
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
Enhanced sampling of particular degrees of freedom in molecular systems based on adiabatic decoupling and temperature or force scaling
2011
Incorporating intramolecular degrees of freedom in simulations of polarizable liquid water
1990
CI study of the water dimer potential surface
1976
On the force bias Monte Carlo simulation of water: methodology, optimization and comparison with molecular dynamics
1979
Revised TIPS for simulations of liquid water and aqueous solutions
1982
Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution
1998 StandoutNobel
Monte Carlo simulation of physical clusters of water molecules
1974
Quantification of the hydrophobic interaction by simulations of the aggregation of small hydrophobic solutes in water
2001 StandoutNobel
Molecular Dynamics Study of Liquid Water
1971
Free energies and structures of hydrated cations, based on effective pair potentials
1995
Structure and dynamics of liquid water between plates
1991
Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†
2008
Alternative schemes for the inclusion of a reaction-field correction into molecular dynamics simulations: Influence on the simulated energetic, structural, and dielectric properties of liquid water
1998
Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase
2003 StandoutNobel
A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
1998
New measurements of microwave transitions in the water dimer
1987
Effective pair potentials and the properties of water
1989
Sub-Doppler resolution infrared spectroscopy of water dimer
1988
A comparative study of density functional models to estimate molecular atomization energies
1990
New approach for solving the density-functional self-consistent-field problem
1982
Refinements on solvation continuum models: Hydrogen-bond effects on the OH stretch in liquid water and methanol
2000
Effect of the treatment of long-range forces on the dynamics of ions in aqueous solutions
1995
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
1993 StandoutNobel
Quantum Mechanical Continuum Solvation Models
2005 Standout
Simulation results for a fluid with the Axilrod-Teller triple dipole potential
1992
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Computer simulation of a phospholipid monolayer-water system: The influence of long range forces on water structure and dynamics
1993
How important are entropic contributions to enzyme catalysis?
2000 StandoutNobel
Dielectric and thermodynamic response of a generalized reaction field model for liquid state simulations
1993
Interaction potentials for Br(2P)+Ar, Kr, and Xe (1S) by the crossed molecular beams method
1981 StandoutNobel
Dispersed Polaron Simulations of Electron Transfer in Photosynthetic Reaction Centers
1989 StandoutScienceNobel
Calculations of electrostatic interactions in biological systems and in solutions
1984 StandoutNobel
Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential
1976
On a novel Monte Carlo scheme for simulating water and aqueous solutions
1978
Computer Simulation of the Static Dielectric Constant of Systems with Permanent Electric Dipoles
1986
Improved simulation of liquid water by molecular dynamics
1974
Preferential sampling near solutes in monte carlo calculations on dilute solutions
1977
Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble
1988
Singularity free algorithm for molecular dynamics simulation of rigid polyatomics
1977
Slow vibrational relaxation in picosecond iodine recombination in liquids
1982
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
1997 StandoutNobel
A molecular dynamics study of polarizable water
1989
Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds
1996 StandoutNobel
Theory of Dipole-Bound Anions
2003
Molecular dynamics of a model S N2 reaction in water
1987
Dense-fluid shear viscosity via nonequilibrium molecular dynamics
1975
A smooth particle mesh Ewald method
1995 Standout
Works of R.O. Watts being referenced
Rotational structure in the infrared spectra of carbon dioxide and nitrous oxide dimers
1984
Coordination number for the Li+–F− ion pair in water
1975
Liquid state chemical physics
1976
The helium-hydrogen fluoride potential surface
1981
The structure and vibrational spectra of small clusters of water molecules
1984
Diffusion Monte Carlo simulations of hydrogen fluoride dimers
1990
The Percus–Yevick approximation near the triple point of argon
1969
Intermolecular potential functions and the properties of water
1982
The Percus-Yevick Theory and the Equation of State of the 6:12 Fluid
1970
Electric polarisation of water: Monte Carlo studies
1981
Ground state of liquid4He
1970
Percus-Yevick Equation Applied to a Lennard-Jones Fluid
1968
Structure of water; A Monte Carlo calculation
1969
Monte Carlo studies of the dielectric properties of water-like models
1973
The structure, thermodynamic properties and infrared spectra of liquid water and ice
1984
Monte Carlo studies of liquid water
1974
Study of the structure of molecular complexes
1976
Structure and vibrational spectroscopy of the water dimer using quantum simulation
1987
Interactions between benzene molecules
1976
Chemical equilibria in mixtures of bromine and chlorine
1981
Molecular beam infrared spectra of dimers formed from acetylene, methyl acetylene, and ethene as a function of source pressure and concentration
1985
The infrared predissociation spectra of water clusters
1985
Shear-dependent viscosity in simple fluids
1980
The effect of ion pairs on water structure
1976
The Percus-Yevick theory is alive and well
1970
Thermodynamic properties and self-diffusion coefficients of simple liquids
1971
An accurate potential for deformable water molecules
1977
Water-water pair interactions and the second virial coefficient of steam
1974
A theoretical study of transport coefficients in benzene vapour
1976
Computer simulation of reactive liquids in chemical equilibrium
1981
Equation of State of Gaussian Molecules
1969
Mean Spherical Model for the 6:12 Potential
1972
Solid argon : Monte Carlo calculations along the solid-vapour coexistence curve
1972
Reply to Comment by Mandel and Bearman
1969
Elastic properties of model colloids
1980
Quantum simulation of systems with nodal surfaces
1986
Sub-Doppler resolution infrared spectroscopy of the acetylene dimer: A direct measurement of the predissociation lifetime
1984
Interactions between benzene molecules
1975
Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the Hartree-Fock water-water potential on Monte Carlo simulations of liquid water
1974
Vibrational predissociation spectra of nitrous oxide clusters
1984
A theoretical study of the lithium fluoride molecule in water
1974
A local mode potential function for the water molecule
1984
Percus–Yevick Approximation for the Truncated Lennard-Jones (12, 6) Potential Applied to Argon
1969
Interatomic potentials for krypton and xenon
1974
Third virial coefficient for hard spheres with embedded dipoles
1972
On the structure of liquid benzene
1976
Hypernetted-Chain Approximation Applied to a Modified Lennard-Jones Fluid
1969
Liquid argon: Monte carlo and molecular dynamics calculations
1971
Vibrational predissociation of Van der Waals clusters of ethylene
1983