Standout Papers
Citation Impact
Citing Papers
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
RNA polymerase II trigger loop residues stabilize and position the incoming nucleotide triphosphate in transcription
2010 StandoutNobel
Accurate computational design of multipass transmembrane proteins
2018 StandoutScienceNobel
Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico
2020
Nonequilibrium molecular dynamics via Gauss's principle of least constraint
1983
Migratory Insertion of Alkenes into Metal–Oxygen and Metal–Nitrogen Bonds
2013
Atomic packing and short-to-medium-range order in metallic glasses
2006 StandoutNature
Increasing cleavage specificity and activity of restriction endonuclease KpnI
2013
Small-Molecule Inhibition of c-MYC:MAX Leucine Zipper Formation Is Revealed by Ion Mobility Mass Spectrometry
2012 StandoutNobel
The road to fully programmable protein catalysis
2022 StandoutNatureNobel
Viscous properties of isotropic fluids composed of linear molecules: Departure from the classical Navier-Stokes theory in nano-confined geometries
2009
The CRISPR-associated DNA-cleaving enzyme Cpf1 also processes precursor CRISPR RNA
2016 StandoutNatureNobel
Water conduction through the hydrophobic channel of a carbon nanotube
2001 StandoutNature
Hydration and DNA Recognition by Homeodomains
1996 StandoutNobel
Oncogenic Mutations Counteract Intrinsic Disorder in the EGFR Kinase and Promote Receptor Dimerization
2012 StandoutNobel
Facile Protocol for Catalytic Frustrated Lewis Pair Hydrogenation and Reductive Deoxygenation of Ketones and Aldehydes
2015
Effect of kinetic and configurational thermostats on calculations of the first normal stress coefficient in nonequilibrium molecular dynamics simulations
2012
Ruthenium/C5Me5/Bisphosphine‐ or Bisphosphite‐Based Catalysts for normal‐Selective Hydroformylation
2012
Nonpolar solutes enhance water structure within hydration shells while reducing interactions between them
2005 StandoutNobel
Ru3(CO)12/1,10-phenanthroline-catalyzed hydroformylation of α-olefins
1996
Dynamical and Statistical Mechanical Characterization of Temperature Coupling Algorithms
2002
Configurational temperature control for atomic and molecular systems
2008
A loose-coupling, constant-pressure, molecular dynamics algorithm for use in the modelling of polymer materials
1991
Andersen's canonical-ensemble molecular dynamics for molecules with constraints
1986
Hydrogen Activation by an Aromatic Triphosphabenzene
2014
A molecular dynamics method for simulations in the canonical ensemble
1984 Standout
Computer Simulation of Liquids
2017 Standout
Intermolecular potential functions and the properties of water
1982
Free energy, entropy, and internal energy of hydrophobic interactions: Computer simulations
1993
The isothermal/isobaric molecular dynamics ensemble
1983
Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface
2005 StandoutNobel
Modified nonequilibrium molecular dynamics for fluid flows with energy conservation
1997
Metal-Free Hydrogenation of N-Based Heterocycles
2013
A thermostat for molecular dynamics of complex fluids
2007
Lattice-Gas Cellular Automata and Lattice Boltzmann Models: An Introduction
2000
A configurational temperature Nosé-Hoover thermostat
2005
Isothermal-isobaric molecular dynamics
1983
Projector augmented-wave method
1994 Standout
Extensions of the molecular dynamics simulation method. II. Isothermal systems
1983
Icosahedral order and defects in metallic liquids and glasses
1991
Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes
2000
What is "liquid"? Understanding the states of matter
1976 Standout
Profile unbiased thermostat with dynamical streaming velocities
1996
A guiding potential method for evaluating the bending rigidity of tensionless lipid membranes from molecular simulation
2013
Tinker 8: Software Tools for Molecular Design
2018
Precise and Ultrafast Molecular Sieving Through Graphene Oxide Membranes
2014 StandoutScienceNobel
Asymmetric Catalysis by Architectural and Functional Molecular Engineering: Practical Chemo- and Stereoselective Hydrogenation of Ketones
2001 StandoutNobel
Configurational constant pressure molecular dynamics
2006
Molecular dynamics with coupling to an external bath
1984 Standout
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Tandem Homogeneous Metathesis/Heterogeneous Hydrogenation: Preparing Model Ethylene/CO2 and Ethylene/CO Copolymers
2000
Limits for Metallic Conductivity in Conducting Polymers
1997 StandoutNobel
Cation-π Interactions in Chemistry and Biology: A New View of Benzene, Phe, Tyr, and Trp
1996 StandoutScience
Temperatures: old, new and middle aged
2005
The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics
2002
Canonical dynamics: Equilibrium phase-space distributions
1985 Standout
Solvent dramatically affects protein structure refinement
2008 StandoutNobel
Replica-Exchange Molecular Dynamics Simulations for Various Constant Temperature Algorithms
2010
The Nosé–Poincaré Method for Constant Temperature Molecular Dynamics
1999
Molecular-Level Mechanical Instabilities and Enhanced Self-Diffusion in Flowing Liquids
1998
Computational statistical mechanics methodology, applications and supercomputing
1986
A methane molecule adsorbed on a graphite surface
1980
Modification of the overlap potential to mimic a linear site–site potential
1981
Tandem Catalysis: The Sequential Mediation of Olefin Metathesis, Hydrogenation, and Hydrogen Transfer with Single-Component Ru Complexes
2001 StandoutNobel
Configurational temperature and pressure molecular dynamics: review of current methodology and applications to the shear flow of a simple fluid
2006
Reaction-rate theory: fifty years after Kramers
1990 Standout
The broadening reach of frustrated Lewis pair chemistry
2016 StandoutScience
Shear Thickening and Turbulence in Simple Fluids
1986
Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
1994 Standout
Structures and Properties of Self-Assembled Monolayers of Bistable [2]Rotaxanes on Au (111) Surfaces from Molecular Dynamics Simulations Validated with Experiment
2005 StandoutNobel
Hydrogen-bond kinetics in liquid water
1996 StandoutNature
Shear viscosity of a supercooled polymer melt via nonequilibrium molecular dynamics simulations
2002
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
2004 Standout
Structure of stochastic dynamics near fixed points
2005 StandoutNobel
Reversible molecular dynamics for rigid bodies and hybrid Monte Carlo
1999
Ab initiomolecular dynamics for liquid metals
1993 Standout
Random pinning glass model
2013 StandoutNobel
The electrostatic interactions in van der Waals complexes involving aromatic molecules
1987
Comparison of simple potential functions for simulating liquid water
1983 Standout
Canonical sampling through velocity rescaling
2007 Standout
Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
2007
A unified formulation of the constant temperature molecular dynamics methods
1984 Standout
Quantification of the hydrophobic interaction by simulations of the aggregation of small hydrophobic solutes in water
2001 StandoutNobel
Supercooled liquids and the glass transition
2001 StandoutNature
A comparison of constant energy, constant temperature and constant pressure ensembles in molecular dynamics simulations of atomic liquids
1984
Frustrated Lewis Pairs
2015 Standout
The relationship between liquid, supercooled and glassy water
1998 StandoutNature
Quantum Mechanical Continuum Solvation Models
2005 Standout
Enabling Catalytic Ketone Hydrogenation by Frustrated Lewis Pairs
2014
Interaction of a relaxing system with a dynamical environment
1993
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Shear flow at liquid–liquid interfaces
1995
Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath
2000
Metal-Free Aromatic Hydrogenation: Aniline to Cyclohexyl-amine Derivatives
2012
Thermal Activation above a Dissipation Barrier: Switching of a Small Josephson Junction
1996 StandoutNobel
Generalized form of the conserved quantity in constant-temperature molecular dynamics
2002
General theory of Onsager symmetries for perturbations of equilibrium and nonequilibrium steady states
1993
Transient behavior of a model fluid under applied shear
2013
Local structural heterogeneities in liquid water under pressure
1998
Applied Hydroformylation
2012 Standout
Singularity free algorithm for molecular dynamics simulation of rigid polyatomics
1977
Phase behaviour of metastable water
1992 StandoutNature
Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
1990
A smooth particle mesh Ewald method
1995 Standout
Works of D.J. Evans being referenced
Thermal conductivity of a shearing molecular fluid
1995
Molecular dynamics simulation of dense fluid methane
1979
Molecular spin in a fluid undergoing Poiseuille flow
1997
Configurational thermostats for molecular systems
2002
Interactions between benzene molecules
1976
Shear viscosities away from the melting line: A comparison of equilibrium and nonequilibrium molecular dynamics
1983
Computer ‘‘experiment’’ for nonlinear thermodynamics of Couette flow
1983
Water-water pair interactions and the second virial coefficient of steam
1974
Configurational temperature for systems with constraints
2000
A theoretical study of transport coefficients in benzene vapour
1976
Conditions for the existence of a reentrant solid phase in a sheared atomic fluid
1992
The Nose–Hoover thermostat
1985 Standout
Linear response of phase-space trajectories to shearing
1989
Interactions between benzene molecules
1975
Homogeneous Hydrogenation and Hydroformylation using Ruthenium Complexes
1965 Nature
On the structure of liquid benzene
1976
A study of viscosity inhomogeneity in porous media
1997
Flows Far From Equilibrium Via Molecular Dynamics
1986
Nonequilibrium molecular dynamics study of shear flow in soft disks
1985
Local order in a dense liquid
1988
Nonlinear Response for Time-Dependent External Fields: Shear Flow and Color Conductivity
1998
Temperature dependence of the thermal conductivity for two models of liquid butane
1995
Nonequilibrium molecular dynamics calculation of self-diffusion in a non-Newtonian fluid subject to a Couette strain field
1991