Simulation report
Technical information
General information
Name: Smo pki-like and rii-like helices - wt (apoform)
PDB id: AF3M
Description: -
Submitted by: Tomasz Stepniewski, IMIM
System setup
Solvent type: TIP3P
Membrane type: Implicit
Ionic composition: Chloride (175 mM), Sodium ion (158 mM)
Number of molecules:
Water: 13334
Chloride: 42
Sodium ion: 38
Protein smoothened: 1
Total number of atoms: 41218
Simulation details
Software and version: Acemd, 3.7
Forcefield and version: Charmm, 36M
Time step : 4.0 fs
Delta : 3.0 ns
Replicates: 1
Accumulated simulation time: 1.5 µs
References
Steiner, William P. and Iverson, Nathan and Liu, Guibing and Venkatakrishnan, Varun and Wu, Jian and Stepniewski, Tomasz Maciej and Michaelson, Zachary and Brockel, Jan W. and Zhu, Ju-Fen and Bruystens, Jessica and Lee, Annabel and Nelson, Isaac and Bertinetti, Daniela and Arveseth, Corvin D. and Tan, Gerald and Spaltenstein, Paul and Xu, Jiewei and Huttenhain, Ruth and Kay, Michael and Herberg, Friedrich W. and Cao, Erhu and Selent, Jana and Anand, Ganesh S. and Dunbrack, Roland L. and Taylor, Susan S. and Myers, Benjamin R.. 2024. A Structural Mechanism for Noncanonical GPCR Signal Transduction in the Hedgehog Pathway. None. doi: http://dx.doi.org/10.1101/2024.10.31.621410. (http://dx.doi.org/10.1101/2024.10.31.621410)
Find a list of all simulations published in this paper: 1537
