Statistical Measures to Quantify Similarity between Molecular Dynamics Simulation Trajectories

Statistical Measures to Quantify Similarity between Molecular Dynamics Simulation Trajectories

Molecular dynamics simulation is commonly employed to explore protein dynamics. Despite the disparate timescales between functional mechanisms and molecular dynamics (MD) trajectories, functional differences are often inferred from differences in conformational ensembles between two proteins in stru...

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Bibliographic Details
Main Authors: Jenny Farmer, Fareeha Kanwal, Nikita Nikulsin, Matthew C. B. Tsilimigras, Donald J. Jacobs
Format: Article
Language:English
Published: MDPI AG 2017-11-01
Series:Entropy
Subjects:
molecular dynamics
conformational fluctuations
conformational similarity measures
p-values
statistical significance
beta-lactamase
site directed mutations
Online Access:https://www.mdpi.com/1099-4300/19/12/646

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https://www.mdpi.com/1099-4300/19/12/646

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