Computational modeling of intrinsically disordered and phase-separated protein states
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Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Intrinsically disordered proteins possess ensembles of conformations and lack stable three-dimensional structures. Phase separation is defined as a phenomenon in which proteins and biomolecules, often including intrinsically disordered proteins, separate from the surrounding solution to form membraneless compartments in the cell. Here, we describe various computational methods and algorithms for studying intrinsically disordered proteins and phase-separated protein states. The methods and algorithms described herein include molecular dynamics and Monte Carlo simulations, machine learning with molecular dynamics, coarse-grained simulations, and bioinformatics. © 2025 Elsevier Inc. All rights reserved.
Açıklama
Anahtar Kelimeler
Bioinformatics, Coarse-grained simulations, Intrinsically disordered proteins, Machine learning, Molecular dynamics simulations, Monte Carlo simulations, Phase-separated protein states
Kaynak
The Three Functional States of Proteins: Structured, Intrinsically Disordered, and Phase Separated
