Coarse-Grained Simulation Study of the Association of Selected Dipeptides

The association of 55 dipeptides extracted from aggregation-prone regions of selected proteins was studied by means of multiplexed replica-exchange molecular dynamics simulations with the coarse-grained UNRES model of polypeptide chains. Each simulation was carried out with 320 dipeptide molecules i...

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Bibliographic Details
Main Author:	Mateusz Leśniewski (17951642) (author)
Other Authors:	Emilia Iłowska (20385109) (author), Justyna Sawicka (20128795) (author), Zihan Li (8827331) (author), Chun Tang (169930) (author), Adam Liwo (29912) (author)
Published:	2024
Subjects:	Biophysics Biochemistry Cell Biology Genetics Molecular Biology Evolutionary Biology Ecology Immunology Cancer Science Policy Environmental Sciences not elsewhere classified Astronomical and Space Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified grained unres model accommodate water inside dipeptide cluster size 320 dipeptide molecules small polar residues polar residues exhibited 55 dipeptides extracted grained simulation study form tight clusters aggregation per monomer 3 </ sup dipeptide hydrophobicity selected dipeptides temperature profiles selected proteins prone regions polypeptide chains periodic box multiplexed replica liquid droplets increasing temperature gradually dissolving free energy 24 mol
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Coarse-Grained Simulation Study of the Association of Selected Dipeptides

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