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Journal of Chemical Theory and Computation|November 24, 2015
Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation ApproachDebashish Mukherji, Nico F A van der Vegt, Kurt KremerJournal of Chemical Theory and Computation|November 24, 2015
Exploring the Multidimensional Free Energy Surface of Phosphoester Hydrolysis with Constrained QM/MM DynamicsWenjin Li, Till Rudack, Klaus Gerwert, et al.Journal of Chemical Theory and Computation|November 24, 2015
Efficient Algorithms for Langevin and DPD DynamicsN Goga, A J Rzepiela, A H de Vries, et al.Journal of Chemical Theory and Computation|November 24, 2015
Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling MethodsGerhard König, Benjamin T Miller, Stefan Boresch, et al.Journal of Chemical Theory and Computation|November 24, 2015
Water-Driven Cavity-Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level SimulationsRiccardo Baron, Valeria MolineroJournal of Chemical Theory and Computation|November 24, 2015
Temperature-Accelerated Sampling and Amplified Collective Motion with Adiabatic Reweighting to Obtain Canonical Distributions and Ensemble AveragesYue Hu, Wei Hong, Yunyu Shi, et al.Journal of Chemical Theory and Computation|November 24, 2015
Identifying Metastable States of Folding ProteinsAbhinav Jain, Gerhard StockJournal of Chemical Theory and Computation|November 24, 2015
QM/MM-Based Fitting of Atomic Polarizabilities for Use in Condensed-Phase Biomolecular SimulationC Ruben Vosmeer, Ariën S Rustenburg, Julia E Rice, et al.Journal of Chemical Theory and Computation|November 24, 2015
Characterization of Protein Conformational Changes with Sparse Spin-Label Distance ConstraintsG JeschkeJournal of Chemical Theory and Computation|November 24, 2015
Hydrated Ionic Liquids with and without Solute: The Influence of Water Content and Protein SolutesMichael Haberler, Christian Schröder, Othmar SteinhauserPageof 1,139