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Journal of Chemical Theory and Computation|November 28, 2012
Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactionsNatacha Gillet, Robin Chaudret, Julia Contreras-Garcίa, et al.Journal of Chemical Theory and Computation|April 19, 2013
Exploring the Energy Landscapes of Cyclic Tetrapeptides with Discrete Path SamplingMark T Oakley, Roy L JohnstonJournal of Chemical Theory and Computation|June 18, 2013
Evaluation of Dimensionality-reduction Methods from Peptide Folding-unfolding SimulationsMojie Duan, Jue Fan, Minghai Li, et al.Journal of Chemical Theory and Computation|April 27, 2013
Relation between free energy landscapes of proteins and dynamicsGia G Maisuradze, Adam Liwo, Harold A ScheragaJournal of Chemical Theory and Computation|March 26, 2013
Conformational analysis and parallel QM/MM X-ray refinement of protein bound anti-Alzheimer drug donepezilZheng Fu, Xue Li, Yipu Miao, et al.Journal of Chemical Theory and Computation|October 24, 2009
Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluidLingle Wang, Robert Abel, Richard A Friesner, et al.Journal of Chemical Theory and Computation|January 5, 2010
QM/MM Simulation on P450 BM3 Enzyme Catalysis MechanismLi Tian, Richard A FriesnerJournal of Chemical Theory and Computation|January 5, 2010
Extracting Kinetic and Stationary Distribution Information from Short MD Trajectories via a Collection of Surrogate Diffusion ModelsChristopher P Calderon, Karunesh AroraJournal of Chemical Theory and Computation|December 17, 2009
Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence PropertiesRiccardo Baron, Philippe H Hünenberger, J Andrew McCammonJournal of Chemical Theory and Computation|November 2, 2017
Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte CarloGregory A Ross, Hannah E Bruce Macdonald, Christopher Cave-Ayland, et al.Pageof 1,126