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Trajectories dataTrajectories of WW domain
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2020-04-23
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MD simulations from Jephthah et al., 2021
Simulations analyzed in: Jephthah, Stéphanie, et al. ‘Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity’. Journal of Chemical Theory and Computation, vol
NIAID Data Ecosystem40
Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation
We study the initial steps of the interaction of water molecules with two unsolvated peptides: Ac-Ala5-LysH+ and Ac-Ala8-LysH+. Each peptide has two primary candidate sites for water adsorption near t
Figshare2015-12-16 更新10
Molecular Dynamics (MD) Simulation Data: Taurocholic Acid Transportation by OSTα/OSTβ
Human OSTα/OSTβ is a vital bile acid (BA) transporter. This study elucidated its structure and transport mechanism using cryo-EM and molecular dynamics.Cryo-EM revealed OSTα/OSTβ as a novel "dimer of
DataCite Commons2025-11-11 更新00
Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations
The tripartite complex AcrAB-TolC is the major efflux system in Escherichia coli. It extrudes a wide spectrum of noxious compounds out of the bacterium, including many antibiotics. Its active part, th
NIAID Data Ecosystem20
Publicly available data for “Solvation Dynamics and the Nature of Reaction Barriers and Ion-Pair Intermediates in Carbocation Reactions”
These files contain the necessary bash and AWK scripts to execute and analyze progdynONIOM molecular dynamics trajectories, helpful documentation for use of this program, as well as geometric and ener
Harvard Dataverse2020-06-08 更新10
