Journal of Chemical Theory and Computation

Titel Veröffentlichungsdatum Sprache Zitate
Lipid14: The Amber Lipid Force Field2014/01/30English905
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules2009/08/11English899
A Qualitative Index of Spatial Extent in Charge-Transfer Excitations2011/07/13English836
Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models2010/01/25English799
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)2011/03/10English794
Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method2004/10/21English785
Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory2005/04/23English783
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM2006/04/14English770
ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution2019/11/12English770
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures2011/07/19English768
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design2017/05/12English744
TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids2007/11/17English742
Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles2011/08/02English724
Parametrization and Benchmark of DFTB3 for Organic Molecules2012/11/26English714
Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning2015/03/30English690
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals2012/04/25English682
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics2009/08/25English680
Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations2015/04/24English680
PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models2015/10/14English676
Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules2008/11/19English674
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts2013/10/17English672
OpenMolcas: From Source Code to Insight2019/09/11English656
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS2021/09/29English640
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules2019/02/15English638
ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale2009/05/21English633
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases2012/02/03English632
Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering Algorithms2007/10/06English628
Interacting Quantum Atoms:  A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules2005/08/25English586
Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant2011/12/20English570
Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations2019/04/03English555