Dipole Moment and Binding Energy of Water in Proteins from Crystallographic Analysis
ACS - Journal of Chemical Theory and Computation, 22 hours ago
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500358r
Efficient Maintenance and Update of Nonbonded Lists in Macromolecular Simulations
ACS - Journal of Chemical Theory and Computation, September 26, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct400474w
Acceleration of Lateral Equilibration in Mixed Lipid Bilayers Using Replica Exchange with Solute Tempering
ACS - Journal of Chemical Theory and Computation, September 26, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500305u
Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method
ACS - Journal of Chemical Theory and Computation, September 25, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5005593
Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems
ACS - Journal of Chemical Theory and Computation, September 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500474a
Quantifying the Lifetime of Triplet Energy Transfer Processes in Organic Chromophores: A Case Study of 4-(2-Naphthylmethyl)benzaldehyde
ACS - Journal of Chemical Theory and Computation, September 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500583d
Free Energies of Quantum Particles: The Coupled-Perturbed Quantum Umbrella Sampling Method
ACS - Journal of Chemical Theory and Computation, September 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500661t
Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals
ACS - Journal of Chemical Theory and Computation, September 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500712w
Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition
ACS - Journal of Chemical Theory and Computation, September 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500724p
A Parametrized Coupled-Pair Functional for Molecular Interactions: PCPF-MI
ACS - Journal of Chemical Theory and Computation, September 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500462p
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