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Journal of Chemical Theory and Computation|July 26, 2014
Further Development of the FFT-based Method for Atomistic Modeling of Protein Folding and Binding under Crowding: Optimization of Accuracy and SpeedSanbo Qin, Huan-Xiang ZhouJournal of Chemical Theory and Computation|August 20, 2014
Transferring the PRIMO Coarse-Grained Force Field to the Membrane Environment: Simulations of Membrane Proteins and Helix-Helix AssociationParimal Kar, Srinivasa Murthy Gopal, Yi-Ming Cheng, et al.Journal of Chemical Theory and Computation|August 20, 2014
Hamiltonian Switch Metropolis Monte Carlo Simulations for Improved Conformational Sampling of Intrinsically Disordered Regions Tethered to Ordered Domains of ProteinsAnuradha Mittal, Nicholas Lyle, Tyler S Harmon, et al.Journal of Chemical Theory and Computation|August 27, 2013
Structure, Stiffness and Substates of the Dickerson-Drew DodecamerTomáš Dršata, Alberto Pérez, Modesto Orozco, et al.Journal of Chemical Theory and Computation|September 17, 2013
Variational Implicit-Solvent Modeling of Host-Guest Binding: A Case Study on Cucurbit[7]uril|Shenggao Zhou, Kathleen E Rogers, César Augusto F de Oliveira, et al.Journal of Chemical Theory and Computation|December 31, 2015
Convergence Properties of Crystal Structure Prediction by Quasi-Random SamplingDavid H Case, Josh E Campbell, Peter J Bygrave, et al.Journal of Chemical Theory and Computation|January 15, 2016
Directly Binding Rather than Induced-Fit Dominated Binding Affinity Difference in (S)- and (R)-Crizotinib Bound MTH1Huiyong Sun, Pengcheng Chen, Dan Li, et al.Journal of Chemical Theory and Computation|January 15, 2016
iCI: Iterative CI toward full CIWenjian Liu, Mark R HoffmannJournal of Chemical Theory and Computation|January 16, 2016
Elastic Barrier Dynamical Freezing in Free Energy Calculations: A Way To Speed Up Nonequilibrium Molecular Dynamics Simulations by Orders of MagnitudeEdoardo Giovannelli, Gianni Cardini, Riccardo ChelliJournal of Chemical Theory and Computation|January 7, 2016
Exploring Chemical Bonds through Variations in Magnetic ShieldingPeter B Karadakov, Kate E HornerPageof 1,126