ACS - Journal of Chemical Theory and Computation

The latest news from ACS - Journal of Chemical Theory and Computation
Electronic Excitation Energies in Dimers between Radical Ions Presenting Long, Multicenter Bonding
ACS - Journal of Chemical Theory and Computation, 8 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00381
Alchembed: A Computational Method for Incorporating Multiple Proteins into Complex Lipid Geometries
ACS - Journal of Chemical Theory and Computation, 8 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501111d
Can Density Cumulant Functional Theory Describe Static Correlation Effects?
ACS - Journal of Chemical Theory and Computation, 8 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00346
Adaptive-Partitioning QM/MM for Molecular Dynamics Simulations: 4. Proton Hopping in Bulk Water
ACS - Journal of Chemical Theory and Computation, 8 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct501019y
Establishing the Catalytic Mechanism of Human Pancreatic ?-Amylase with QM/MM Methods
ACS - Journal of Chemical Theory and Computation, 8 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00222
Comparison of Molecular Contours for Measuring Writhe in Atomistic Supercoiled DNA
ACS - Journal of Chemical Theory and Computation, May 21, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00035
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Part...
ACS - Journal of Chemical Theory and Computation, May 21, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00171
How To Deal with Multiple Binding Poses in Alchemical Relative Protein-Ligand Binding Free Energy Calculations
ACS - Journal of Chemical Theory and Computation, May 21, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00214
Enhanced Conformational Sampling Using Replica Exchange with Concurrent Solute Scaling and Hamiltonian Biasing Realized in One Dimension
ACS - Journal of Chemical Theory and Computation, May 21, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00243
Easy Transition Path Sampling Methods: Flexible-Length Aimless Shooting and Permutation Shooting
ACS - Journal of Chemical Theory and Computation, May 21, 2015
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.5b00032
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