6.4(top 2%)
Impact Factor
6.7(top 2%)
extended IF
205(top 1%)
H-Index
5.8K
authors
7.7K
papers
330.3K
citations
3.5K
citing journals
88.4K
citing authors

Most Cited Articles of Journal of Chemical Theory and Computation

TitleYearCitations
GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation200811.7K
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB20154.2K
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data20133.1K
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions20062.9K
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral angles20122.5K
P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation20082.1K
NCIPLOT: a program for plotting non-covalent interaction regions20112.1K
PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions20112.1K
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations20121.8K
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald20131.7K
The MARTINI Coarse-Grained Force Field: Extension to Proteins20081.7K
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins20161.6K
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field20161.3K
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born20121.2K
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.020111K
A Combined Charge and Energy Decomposition Scheme for Bond Analysis2009991
Revised Basis Sets for the LANL Effective Core Potentials2008964
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field2010959
Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values2011943
g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates2010930
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries2010892
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions2011841
Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules2005833
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms2008832
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules2009799