Advertisement

Villin (1YRF) folding with GPA* and CHARM ff (2.833 Å). Run 1. AND_H's view.

Villin (1YRF) folding with GPA* and CHARM ff (2.833 Å). Run 1. AND_H's view. Chicken villin subdomain HP-35, N68H, pH6.7 (1YRF) the shortest folding trajectory obtained with GPA* algorithm (run 1).
This is the best conformation according to the AND_H metric.
GPA* metrics: RMSD, Dihedral angles, Contact map (AND, AND_H, XOR)
MD package: GROMACS 2019.3
Force field: CHARM36-nov2018
Temperature : 300 K
Simulation step: 20 ps
Shortest RMSD from the NMR structure: 2.833 Å
Contact Ivan Syzonenko or Joshua L. Phillips @ MTSU for more information.

md,MD,molecular dynamics,shortest path,biology,biochemistry,organic chemistry,1YRF,Villin,GROMACS,CHARM,folding,protein folding,alpha-helix,VMD,protein,conformation,simulation,Syzonenko,Phillips,GPA*,Greedy proximal A*,NMR,Dihedral,GROMOS,AMBER,OPLS,HP-35,

Post a Comment

0 Comments