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Journal of Chemical Theory and Computation|November 24, 2015
A meta-GGA Made Free of the Order of Limits AnomalyAdrienn Ruzsinszky, Jianwei Sun, Bing Xiao, et al.Journal of Chemical Theory and Computation|November 24, 2015
A Protein Solvation Model Based on Residue BurialNicoletta Ceres, Marco Pasi, Richard LaveryJournal of Chemical Theory and Computation|November 25, 2015
Reaction Ensemble Monte Carlo Simulation of Complex Molecular SystemsThomas W Rosch, Edward J MaginnJournal of Chemical Theory and Computation|November 25, 2015
Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix ReorderingKai Brandhorst, Martin Head-GordonJournal of Chemical Theory and Computation|November 25, 2015
Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)Tsutomu Kawatsu, Marcus Lundberg, Keiji MorokumaJournal of Chemical Theory and Computation|November 25, 2015
Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?Marco Caricato, Gary W Trucks, Michael J Frisch, et al.Journal of Chemical Theory and Computation|November 25, 2015
PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa PredictionsMats H M Olsson, Chresten R Søndergaard, Michal Rostkowski, et al.Journal of Chemical Theory and Computation|November 25, 2015
Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling SimulationsDavide Branduardi, Marco De Vivo, Nadia Rega, et al.Journal of Chemical Theory and Computation|November 25, 2015
Exciton/Charge-Transfer Electronic Couplings in Organic SemiconductorsSeth Difley, Troy Van VoorhisJournal of Chemical Theory and Computation|November 25, 2015
Molecular Dynamics Simulations of a Binding Intermediate between FKBP12 and a High-Affinity LigandLilian Olivieri, Fabrice GardebienPageof 1,139