GEODES: Geometric Descriptors for the Assessment of Global and Local Flexibility of Proteins During Molecular Dynamics Simulation

GEODES: Geometric Descriptors for the Assessment of Global and Local Flexibility of Proteins During Molecular Dynamics Simulation

Molecular dynamics simulations offer insights into macromolecular structures and functions through extensive time-series atomic data. Two widely used metrics for assessing these simulations are RMSD and RMSF. While RMSD measures conformational convergence, it suffers from degeneracy, where different...

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Bibliographic Details
Main Authors: Karina Pats, Igor Glukhov, Stepan Petrosian, Maria Mamaeva, Alexey Sergushichev, Marie-Dominique Devignes, Ferdinand Molnar
Format: Article
Language:English
Published: IEEE 2025-01-01
Series:IEEE Access
Subjects:
Calcitriol
GEODES
geometrical descriptors
local and global stability
molecular dynamics trajectory analysis
RMSD and RMSF
Online Access:https://ieeexplore.ieee.org/document/10960344/
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