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Abstract
The physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics and its replica-exchange extensions, UNRES has found a variety of applications, including ab initio and database-assisted protein-structure prediction, simulating protein-folding pathways, exploring protein free-energy landscapes, and solving biological problems. This chapter provides a summary of UNRES and a guide for potential users regarding the application of the UNRES package in a variety of research tasks.
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Authors (12)
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Adam K. Sieradzan
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Cezary Czaplewski Dr hab.
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Paweł Krupa
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Magdalena Mozolewska dr
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Agnieszka S. Karczyńska dr
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Agnieszka G. Lipska
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Ewa Gołaś dr
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Tomasz Wirecki
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Mariusz Makowski dr
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Stanisław Ołdziej
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Adam Liwo
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Keywords
Details
- Category:
- Monographic publication
- Type:
- rozdział, artykuł w książce - dziele zbiorowym /podręczniku w języku o zasięgu międzynarodowym
- Language:
- English
- Publication year:
- 2022
- Bibliographic description:
- Sieradzan A. K., Czaplewski C., Krupa P., Mozolewska M., Karczyńska A. S., Lipska A. G., Lubecka E., Gołaś E., Wirecki T., Makowski M., Ołdziej S., Liwo A.: Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field// Protein Folding. Methods and Protocols.Methods in Molecular Biology/ : , 2022, s.399-416
- DOI:
- Digital Object Identifier (open in new tab) 10.1007/978-1-0716-1716-8_23
- Verified by:
- Gdańsk University of Technology
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