Data-Driven Molecular Dynamics: A Multifaceted Challenge

Data-Driven Molecular Dynamics: A Multifaceted Challenge

The big data concept is currently revolutionizing several fields of science including drug discovery and development. While opening up new perspectives for better drug design and related strategies, big data analysis strongly challenges our current ability to manage and exploit an extraordinarily la...

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Bibliographic Details
Main Authors: Mattia Bernetti, Martina Bertazzo, Matteo Masetti
Format: Article
Language:English
Published: MDPI AG 2020-09-01
Series:Pharmaceuticals
Subjects:
machine learning
dimensionality reduction
reaction coordinates
collective variables
Markov state models
maximum entropy principle
Online Access:https://www.mdpi.com/1424-8247/13/9/253

Internet

https://www.mdpi.com/1424-8247/13/9/253

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