Citation Impact
Citing Papers
Structure⧸Function Correlations of Proteins using MM, QM⧸MM, and Related Approaches: Methods, Concepts, Pitfalls, and Current Progress
2003 StandoutNobel
GROMACS: Fast, flexible, and free
2005 Standout
QM/MM Methods for Biomolecular Systems
2009 Standout
Thermitase, a thermostable subtilisin: Comparison of predicted and experimental structures and the molecular cause of thermostability
1989
Analysis of Anisotropic Side-chain Packing in Proteins and Application to High-resolution Structure Prediction
2004 StandoutNobel
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
On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review
2007
Multiscale modeling of biological functions
2011 StandoutNobel
The Amber biomolecular simulation programs
2005 Standout
Efficient sampling of protein conformational space using fast loop building and batch minimization on highly parallel computers
2012 StandoutNobel
Structure and internal dynamics of the bovine pancreatic trypsin inhibitor in aqueous solution from long‐time molecular dynamics simulations
1995 StandoutNobel
The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions
2009 StandoutNobel
Enzyme Engineering for Nonaqueous Solvents: Random Mutagenesis to Enhance Activity of Subtilisin E in Polar Organic Media
1991 StandoutNobel
Quantum mechanics simulation of protein dynamics on long timescale
2001
Knowledge‐based protein secondary structure assignment
1995 Standout
The double cubic lattice method: Efficient approaches to numerical integration of surface area and volume and to dot surface contouring of molecular assemblies
1995
Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations
2004 StandoutNobel
Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics
1990 Standout
Accelerating QM/MM Free Energy Calculations: Representing the Surroundings by an Updated Mean Charge Distribution
2008 StandoutNobel
Dynamics of entangled linear polymer melts: A molecular-dynamics simulation
1990 Standout
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
2006 StandoutNobel
How Is the Active Site of Enolase Organized To Catalyze Two Different Reaction Steps?
2000
Computer Simulation of Liquids
2017 Standout
Theoretical and Experimental Determination on Two Substrates Turned over by 4-Oxalocrotonate Tautomerase
2005
Parallel Computers and Molecular Simulation
1987
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
2008 Standout
An efficient newton‐like method for molecular mechanics energy minimization of large molecules
1987
GROMACS: A message-passing parallel molecular dynamics implementation
1995 Standout
P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
2007 Standout
Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks
2011 StandoutNobel
Vector and parallel algorithms for the molecular dynamics simulation of macromolecules on shared‐memory computers
1991
Quantifying Free Energy Profiles of Proton Transfer Reactions in Solution and Proteins by Using a Diabatic FDFT Mapping
2008 StandoutNobel
Carrier-Based Ion-Selective Electrodes and Bulk Optodes. 1. General Characteristics
1997 Standout
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
1992 Standout
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
2000 Standout
Parallelizing a Molecular Dynamics Algorithm on a Multiprocessor Workstation Using OpenMP
2005
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
Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems
2011 StandoutNobel
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
2010 Standout
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies
2008 StandoutNobel
On Possible Pitfalls in ab Initio Quantum Mechanics/Molecular Mechanics Minimization Approaches for Studies of Enzymatic Reactions
2005 StandoutNobel
Electrostatic Basis for Enzyme Catalysis
2006 StandoutNobel
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method
2007 Standout
Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights
2003 StandoutNobel
Towards Accurate Ab Initio QM/MM Calculations of Free-Energy Profiles of Enzymatic Reactions
2006 StandoutNobel
An overview of the Amber biomolecular simulation package
2012 Standout
Exploring, Refining, and Validating the Paradynamics QM/MM Sampling
2012 StandoutNobel
Temperature and size dependence for Monte Carlo simulations of TIP4P water
1985
Constrained molecular dynamics: Simulations of liquid alkanes with a new algorithm
1986
Quantum Mechanical Continuum Solvation Models
2005 Standout
Comparison of Quantum Mechanics and Molecular Mechanics Dimerization Energy Landscapes for Pairs of Ring-Containing Amino Acids in Proteins
2004 StandoutNobel
Fast Parallel Algorithms for Short-Range Molecular Dynamics
1995 Standout
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin
1988 Standout
Role of the Catalytic Triad and Oxyanion Hole in Acetylcholinesterase Catalysis: An ab initio QM/MM Study
2002
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
2004 Standout
LINCS: A linear constraint solver for molecular simulations
1997 Standout
On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution
2008 StandoutNobel
Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K
2001 Standout
Transition state theory can be used in studies of enzyme catalysis: lessons from simulations of tunnelling and dynamical effects in lipoxygenase and other systems
2006 StandoutNobel
g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations
2014 Standout
Computing aspects of molecular dynamics simulation
1992
Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface
2000
Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry
1990
Works of D. Lellouch being referenced
On searching neighbors in computer simulations of macromolecular systems
1984