Flexible selection of the solute region in replica exchange with solute tempering: Application to protein-folding simulations

2018 ◽  
Vol 149 (7) ◽  
pp. 072304 ◽  
Author(s):  
Motoshi Kamiya ◽  
Yuji Sugita
Keyword(s):  
Protein Folding ◽  
Replica Exchange ◽  
Folding Simulations ◽  
Selection Of

scholarly journals Deep clustering of protein folding simulations

2018 ◽  
Vol 19 (S18) ◽  
Author(s):  
Debsindhu Bhowmik ◽  
Shang Gao ◽  
Michael T. Young ◽  
Arvind Ramanathan
Keyword(s):  
Protein Folding ◽  
Folding Simulations

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent

2016 ◽  
Vol 18 (18) ◽  
pp. 13052-13065 ◽  
Author(s):  
Emanuel K. Peter ◽  
Joan-Emma Shea ◽  
Igor V. Pivkin
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Protein Folding ◽  
Kinetic Monte Carlo ◽  
Replica Exchange ◽  
Replica Exchange Molecular Dynamics ◽  
Accelerated Simulation ◽  
Explicit Solvent ◽  
Exchange Algorithms

In this paper, we present a coarse replica exchange molecular dynamics (REMD) approach, based on kinetic Monte Carlo (kMC).

scholarly journals Chemical Biology Framework to Illuminate Proteostasis

2020 ◽  
Vol 89 (1) ◽  
pp. 529-555 ◽  
Author(s):  
Rebecca M. Sebastian ◽  
Matthew D. Shoulders
Keyword(s):  
Quality Control ◽  
Protein Folding ◽  
Chemical Biology ◽  
Control Factors ◽  
Network Composition ◽  
Network Component ◽  
Selection Of ◽  
In Cells

Protein folding in the cell is mediated by an extensive network of >1,000 chaperones, quality control factors, and trafficking mechanisms collectively termed the proteostasis network. While the components and organization of this network are generally well established, our understanding of how protein-folding problems are identified, how the network components integrate to successfully address challenges, and what types of biophysical issues each proteostasis network component is capable of addressing remains immature. We describe a chemical biology–informed framework for studying cellular proteostasis that relies on selection of interesting protein-folding problems and precise researcher control of proteostasis network composition and activities. By combining these methods with multifaceted strategies to monitor protein folding, degradation, trafficking, and aggregation in cells, researchers continue to rapidly generate new insights into cellular proteostasis.

Nonnative contact effects in protein folding

2019 ◽  
Vol 21 (22) ◽  
pp. 11924-11936 ◽  
Author(s):  
Qiang Shao ◽  
Weiliang Zhu
Keyword(s):  
Protein Folding ◽  
Folding Simulations ◽  
Structured Proteins ◽  
Contact Effects

The folding simulations of three ββα-motifs and β-barrel structured proteins (NTL9, NuG2b, and CspA) were performed to determine the important roles of native and nonnative contacts in protein folding.

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