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Journal of Chemical Theory and Computation|November 25, 2015
A High-Throughput Steered Molecular Dynamics Study on the Free Energy Profile of Ion Permeation through Gramicidin AToni Giorgino, Gianni De FabritiisJournal of Chemical Theory and Computation|November 25, 2015
Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics SimulationMartina Mangold, Leslie Rolland, Francesca Costanzo, et al.Journal of Chemical Theory and Computation|November 25, 2015
Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic CrystalsA V Kazantsev, P G Karamertzanis, C S Adjiman, et al.Journal of Chemical Theory and Computation|November 25, 2015
Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical ModelingJan Řezáč, Bernard Lévy, Isabelle Demachy, et al.Journal of Chemical Theory and Computation|November 25, 2015
Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) ScaffoldsSteven K Burger, Mike Lacasse, Toon Verstraelen, et al.Journal of Chemical Theory and Computation|November 25, 2015
(1)La and (1)Lb States of Indole and Azaindole: Is Density Functional Theory Inadequate?Sundaram Arulmozhiraja, Michelle L CooteJournal of Chemical Theory and Computation|November 25, 2015
The Role of Atomic Polarization in the Thermodynamics of Chloroform Partitioning to Lipid BilayersIgor Vorobyov, W F Drew Bennett, D Peter Tieleman, et al.Journal of Chemical Theory and Computation|November 25, 2015
Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury ClustersF Calvo, E Pahl, P Schwerdtfeger, et al.Journal of Chemical Theory and Computation|November 25, 2015
Structural and Thermodynamic Characteristics That Seed Aggregation of Amyloid-β Protein in WaterSong-Ho Chong, Mirae Park, Sihyun HamJournal of Chemical Theory and Computation|November 25, 2015
Improving Upon String Methods for Transition State DiscoveryHugh Chaffey-Millar, Astrid Nikodem, Alexei V Matveev, et al.Pageof 1,139