![]() Saeed Izadi, Boris Aguilar, and Alexey V.Journal of Chemical Theory and Computation 2015, 11 Folding Thermodynamics and Mechanism of Five Trp-Cage Variants from Replica-Exchange MD Simulations with RSFF2 Force Field. Chen-Yang Zhou, Fan Jiang, and Yun-Dong Wu.The Journal of Physical Chemistry B 2015, 119 Conformation and Aggregation of LKα14 Peptide in Bulk Water and at the Air/Water Interface. Journal of Chemical Theory and Computation 2016, 12 OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins. Edward Harder, Wolfgang Damm, Jon Maple, Chuanjie Wu, Mark Reboul, Jin Yu Xiang, Lingle Wang, Dmitry Lupyan, Markus K.An Updated Test of AMBER Force Fields and Implicit Solvent Models in Predicting the Secondary Structure of Helical, β-Hairpin, and Intrinsically Disordered Peptides. Irene Maffucci and Alessandro Contini.β-Hematin Crystal Formation: New Insights from Molecular Dynamics Simulations of Small Clusters in Condensed Phase. Jean-Paul Becker, Fan Wang, Pascal Sonnet, and François-Yves Dupradeau.TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins. Ryuhei Harada, Yu Takano, and Yasuteru Shigeta.Sensitivity of Protein Glass Transition to the Choice of Water Model. Madhulika Gupta, Charusita Chakravarty, and Sanjoy Bandyopadhyay.Are AMBER Force Fields and Implicit Solvation Models Additive? A Folding Study with a Balanced Peptide Test Set. ![]() Implicit Solvent Model for Million-Atom Atomistic Simulations: Insights into the Organization of 30-nm Chromatin Fiber. Saeed Izadi, Ramu Anandakrishnan, and Alexey V. ![]() The Journal of Physical Chemistry B 2017, 121 NMR and Computation Reveal a Pressure-Sensitive Folded Conformation of Trp-Cage. Journal of Chemical Information and Modeling 2017, 57 Grid-Based Surface Generalized Born Model for Calculation of Electrostatic Binding Free Energies.
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