Citation Impact
Citing Papers
Highly optimized simulations on single- and multi-GPU systems of the 3D Ising spin glass model
2015 StandoutNobel
GROMACS: Fast, flexible, and free
2005 Standout
Atomic packing and short-to-medium-range order in metallic glasses
2006 StandoutNature
Tunable sieving of ions using graphene oxide membranes
2017 StandoutNobel
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
2009 Standout
Folding of a model three-helix bundle protein: a thermodynamic and kinetic analysis 1 1Edited by A. R. Fersht
1999 StandoutNobel
The Amber biomolecular simulation programs
2005 Standout
Scalable molecular dynamics with NAMD
2005 Standout
ARB: a software environment for sequence data
2004 Standout
Efficient computation of three-dimensional protein structures in solution from nuclear magnetic resonance data using the program DIANA and the supporting programs CALIBA, HABAS and GLOMSA
1991 StandoutNobel
Uniquantal Release through a Dynamic Fusion Pore Is a Candidate Mechanism of Hair Cell Exocytosis
2014 StandoutNobel
On the origin of the electrostatic barrier for proton transport in aquaporin
2004 StandoutNobel
Protein–Protein Docking with Simultaneous Optimization of Rigid-body Displacement and Side-chain Conformations
2003 StandoutNobel
Torsion angle dynamics for NMR structure calculation with the new program Dyana
1997 StandoutNobel
Potential energy function and parameters for simulations of the molecular dynamics of proteins and nucleic acids in solution
1995 StandoutNobel
The surface constraint all atom model provides size independent results in calculations of hydration free energies
1998 StandoutNobel
Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
2004 Standout
Computer Simulation of Liquids
2017 Standout
Femtosecond reaction dynamics in the gas-to-liquid transition region: Observation of a three-phase density dependence
1996 StandoutNobel
Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
2000 Standout
CHARMM‐GUI: A web‐based graphical user interface for CHARMM
2008 Standout
Tailored Porous Materials
1999 StandoutNobel
Keeping the shape but changing the charges: A simulation study of urea and its iso-steric analogs
1996 StandoutNobel
Numerical simulations of particulate suspensions via a discretized Boltzmann equation. Part 1. Theoretical foundation
1994 Standout
A Combined Experimental–Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks
2013 StandoutNobel
Roofline
2009 Standout
Reversible multiple time scale molecular dynamics
1992 Standout
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
2000 Standout
Constant pressure molecular dynamics simulation: The Langevin piston method
1995 Standout
How Hydrophobic Buckminsterfullerene Affects Surrounding Water Structure
2008 StandoutNobel
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks
2011 Standout
Detailed Hydration Maps of Benzene and Cyclohexane Reveal Distinct Water Structures
2004 StandoutNobel
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
2008 Standout
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
1998 Standout
Constant pressure molecular dynamics algorithms
1994 Standout
AxML: a fast program for sequential and parallel phylogenetic tree calculations based on the maximum likelihood method
2003
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
1997 Standout
Hydrogen-bond kinetics in liquid water
1996 StandoutNature
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
2004 Standout
Sampling of conformation space in torsion angle dynamics calculations
2001 StandoutNobel
Performance Optimization Using Partitioned SpMV on GPUs and Multicore CPUs
2014 Standout
Canonical sampling through velocity rescaling
2007 Standout
Parallel tempering simulation of the three-dimensional Edwards–Anderson model with compact asynchronous multispin coding on GPU
2014
A reactive potential for hydrocarbons with intermolecular interactions
2000 Standout
The SIESTA method forab initioorder-Nmaterials simulation
2002 Standout
Quantum Mechanical Continuum Solvation Models
2005 Standout
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
2004 Standout
Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution
1997 StandoutNobel
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
1998 Standout
Simulating the Effect of DNA Polymerase Mutations on Transition-State Energetics and Fidelity: Evaluating Amino Acid Group Contribution and Allosteric Coupling for Ionized Residues in Human Pol β
2006 StandoutNobel
A smooth particle mesh Ewald method
1995 Standout
Works of John Shalf being referenced
Stencil computation optimization and auto-tuning on state-of-the-art multicore architectures
2008
Computing beyond Moore's Law
2015
Optimization of a lattice Boltzmann computation on state-of-the-art multicore platforms
2009
Cactus Tools for Grid Applications
2001