Screening Fast-Mode Motion in Collective Variable Discovery for Biochemical Processes

Collective variables (CVs) describing slow degrees of freedom (DOFs) in biomolecular assemblies are crucial for analyzing molecular dynamics trajectories, creating Markov models and performing CV-based enhanced sampling simulations. While time-lagged independent component analysis (tICA) and its non...

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Bibliographic Details
Main Author:	Donghui Shao (20347008) (author)
Other Authors:	Zhiteng Zhang (2033161) (author), Xuyang Liu (310954) (author), Haohao Fu (1351521) (author), Xueguang Shao (1271313) (author), Wensheng Cai (1271310) (author)
Published:	2024
Subjects:	Biochemistry Genetics Biotechnology Sociology Cancer Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Information Systems not elsewhere classified providing reliable insights negligible computational cost dimensionality reduction techniques creating markov models collective variable discovery protein simulation trajectories describing slow degrees screen fast motion slow motion fast motion protein dynamics screening fast mode motion wide range sampling calculations remarkable ability often struggle nonlinear successor lagged autoencoder frequency signals finding algorithms finding algorithm conformational changes biomolecular assemblies alanine dipeptide
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Screening Fast-Mode Motion in Collective Variable Discovery for Biochemical Processes

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