ACS - Journal of Chemical Theory and Computation

The latest news from ACS - Journal of Chemical Theory and Computation
Deciphering Solution Scattering Data with Experimentally Guided Molecular Dynamics Simulations
ACS - Journal of Chemical Theory and Computation, 5 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5009735
Conformational Sampling of Oligosaccharides Using Hamiltonian Replica Exchange with Two-Dimensional Dihedral Biasing Potentials and the Weighted Histogram Analy...
ACS - Journal of Chemical Theory and Computation, 5 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500993h
Characterization of the Three-Dimensional Free Energy Manifold for the Uracil Ribonucleoside from Asynchronous Replica Exchange Simulations
ACS - Journal of Chemical Theory and Computation, January 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500776j
Embedded Mean-Field Theory
ACS - Journal of Chemical Theory and Computation, January 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5011032
Polarizable Molecular Dynamics in a Polarizable Continuum Solvent
ACS - Journal of Chemical Theory and Computation, January 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500998q
Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes
ACS - Journal of Chemical Theory and Computation, January 26, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501115m
Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates
ACS - Journal of Chemical Theory and Computation, January 22, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5010005
Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Sim...
ACS - Journal of Chemical Theory and Computation, January 22, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500736a
Identification of Protein-Ligand Binding Sites by the Level-Set Variational Implicit-Solvent Approach
ACS - Journal of Chemical Theory and Computation, January 22, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500867u
QM/QM Approach to Model Energy Disorder in Amorphous Organic Semiconductors
ACS - Journal of Chemical Theory and Computation, January 22, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501023n
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