Density-Biased Sampling: A Robust Computational Method for Studying Pore Formation in Membranes
ACS - Journal of Chemical Theory and Computation, December 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5009153
Global Hybrids from the Semiclassical Atom Theory Satisfying the Local Density Linear Response
ACS - Journal of Chemical Theory and Computation, December 24, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500902p
Second-Order Many-Body Perturbation Study on Thermal Expansion of Solid Carbon Dioxide
ACS - Journal of Chemical Theory and Computation, December 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500983k
Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics
ACS - Journal of Chemical Theory and Computation, December 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5008235
Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State Model
ACS - Journal of Chemical Theory and Computation, December 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct500719p
Automatic State Partitioning for Multibody Systems (APM): An Efficient Algorithm for Constructing Markov State Models To Elucidate Conformational Dynamics of Mu...
ACS - Journal of Chemical Theory and Computation, December 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5007168
Accurate Multiple Time Step in Biased Molecular Simulations
ACS - Journal of Chemical Theory and Computation, December 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5007086
Finite-Size Effect on the Charging Free Energy of Protein in Explicit Solvent
ACS - Journal of Chemical Theory and Computation, December 23, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5008394
Spin Component-Scaled Second-Order M?ller-Plesset Perturbation Theory for Calculating NMR Shieldings
ACS - Journal of Chemical Theory and Computation, December 22, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5007295
Predicting Protein Backbone Chemical Shifts From C? Coordinates: Extracting High Resolution Experimental Observables from Low Resolution Models
ACS - Journal of Chemical Theory and Computation, December 22, 2014
Journal of Chemical Theory and ComputationDOI: 10.1021/ct5009125
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