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Data in Brief|September 9, 2020
Barium blockade of the KcsA channel in open and closed conformation datasetsAhmed Rohaim, LiDong Gong, Jing Li, et al.Proceedings of the National Academy of Sciences of the United States of America|October 5, 2017
Chemical substitutions in the selectivity filter of potassium channels do not rule out constricted-like conformations for C-type inactivationJing Li, Jared Ostmeyer, Eliot Boulanger, et al.Biochimica Et Biophysica Acta. General Subjects|April 1, 2020
Glycine substitution in SH3-SH2 connector of Hck tyrosine kinase causes population shift from assembled to disassembled stateLei Huang, Michelle Wright, Sichun Yang, et al.Journal of Computational Chemistry|May 13, 2015
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator modelJustin A Lemkul, Benoît Roux, David van der Spoel, et al.The Journal of Physical Chemistry. B|February 28, 2008
Understanding the dielectric properties of liquid amides from a polarizable force fieldEdward Harder, Victor M Anisimov, Troy Whitfield, et al.Proceedings of the National Academy of Sciences of the United States of America|October 1, 2014
Conformational cycle and ion-coupling mechanism of the Na+/hydantoin transporter Mhp1Kelli Kazmier, Shruti Sharma, Shahidul M Islam, et al.Journal of Molecular Biology|July 3, 2020
Open and Closed Structures of a Barium-Blocked Potassium ChannelAhmed Rohaim, LiDong Gong, Jing Li, et al.The Journal of Physical Chemistry. B|November 6, 2024
Expanded Functionality and Portability for the Colvars LibraryGiacomo Fiorin, Fabrizio Marinelli, Lucy R Forrest, et al.Antioxidants (Basel, Switzerland)|October 30, 2019
Targeting G-quadruplexes with Organic Dyes: Chelerythrine-DNA Binding Elucidated by Combining Molecular Modeling and Optical SpectroscopyAlessio Terenzi, Hugo Gattuso, Angelo Spinello, et al.Nature Communications|August 26, 2022
Perforin-2 clockwise hand-over-hand pre-pore to pore transition mechanismFang Jiao, François Dehez, Tao Ni, et al.Pageof 59