Journal of Chemical Theory and Computation

Titel Veröffentlichungsdatum Sprache Zitate
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space2021/06/07English554
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach2015/04/23English552
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems2013/10/31English544
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions2011/08/31English544
Geometries of Transition-Metal Complexes from Density-Functional Theory2006/06/30English540
Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field2015/06/12English538
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory2015/03/20English531
Density Functionals for Noncovalent Interaction Energies of Biological Importance2006/12/10English522
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections2012/11/13English521
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation2012/11/07English491
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent2013/05/23English488
CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses2009/08/20English487
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges2019/05/01English477
Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins2013/08/14English464
Distributed Multipole Analysis:  Stability for Large Basis Sets2005/09/13English458
CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling2011/09/02English458
Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models2014/01/21English453
Balanced Protein–Water Interactions Improve Properties of Disordered Proteins and Non-Specific Protein Association2014/10/16English453
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights2009/03/23English448
A Density Functional with Spherical Atom Dispersion Terms2012/11/05English446
Combining an Elastic Network With a Coarse-Grained Molecular Force Field: Structure, Dynamics, and Intermolecular Recognition2009/08/19English446
Improved PEP-FOLD Approach for Peptide and Miniprotein Structure Prediction2014/09/15English444
Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation2015/07/30English444
Optimization of the OPLS-AA Force Field for Long Hydrocarbons2012/03/30English443
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies2013/07/30English438
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction2014/01/21English432
Halogen Bonds: Benchmarks and Theoretical Analysis2013/03/25English428
Improvements in Markov State Model Construction Reveal Many Non-Native Interactions in the Folding of NTL92013/03/18English418
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations2010/07/01English416
Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids2009/03/12English407