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Journal of Chemical Theory and Computation|November 21, 2015
Martini Force Field Parameters for GlycolipidsCésar A López, Zofie Sovova, Floris J van Eerden, et al.Journal of Chemical Theory and Computation|November 21, 2015
A Comparative Molecular Dynamics, MM-PBSA and Thermodynamic Integration Study of Saquinavir Complexes with Wild-Type HIV-1 PR and L10I, G48V, L63P, A71V, G73S, V82A and I84V Single MutantsHaralambos Tzoupis, Georgios Leonis, Thomas Mavromoustakos, et al.Journal of Chemical Theory and Computation|November 21, 2015
A New Quantum Calibrated Force Field for Zinc-Protein ComplexTong Zhu, Xudong Xiao, Changge Ji, et al.Journal of Chemical Theory and Computation|November 21, 2015
Validated Conformational Ensembles Are Key for the Successful Prediction of Protein ComplexesCarles Pons, R Bryn Fenwick, Santiago Esteban-Martín, et al.Journal of Chemical Theory and Computation|November 21, 2015
Osmolyte Induced Changes in Peptide Conformational Ensemble Correlate with Slower Amyloid Aggregation: A Coarse-Grained Simulation StudyShahar Sukenik, Liel Sapir, Daniel HarriesJournal of Chemical Theory and Computation|November 21, 2015
Automatized Parameterization of DFTB Using Particle Swarm OptimizationChien-Pin Chou, Yoshifumi Nishimura, Chin-Chai Fan, et al.Journal of Chemical Theory and Computation|November 21, 2015
Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain RestrictionJames F Dama, Glen M Hocky, Rui Sun, et al.Journal of Chemical Theory and Computation|November 21, 2015
Constant-pH MD Simulations of DMPA/DMPC Lipid BilayersHugo A F Santos, Diogo Vila-Viçosa, Vitor H Teixeira, et al.Journal of Chemical Theory and Computation|November 21, 2015
Exploring the Reaction Coordinates for f-f Emission and Quenching of Lanthanide Complexes - Thermosensitivity of Terbium(III) LuminescenceMiho Hatanaka, Keiji MorokumaJournal of Chemical Theory and Computation|November 21, 2015
Glucose-Promoted Localization Dynamics of Excess Electrons in Aqueous Glucose Solution Revealed by Ab Initio Molecular Dynamics SimulationJinxiang Liu, Robert I Cukier, Yuxiang Bu, et al.Pageof 1,135