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.
Authors
- Adam K. Sieradzan,
- Dr hab. Cezary Czaplewski,
- Paweł Krupa,
- dr Magdalena Mozolewska,
- dr Agnieszka S. Karczyńska,
- Agnieszka G. Lipska,
- dr hab. inż. Emilia Lubecka link open in new tab ,
- dr Ewa Gołaś,
- Tomasz Wirecki,
- dr Mariusz Makowski,
- Stanisław Ołdziej,
- Adam Liwo
Additional information
- DOI
- Digital Object Identifier link open in new tab 10.1007/978-1-0716-1716-8_23
- Category
- Publikacja monograficzna
- Type
- rozdział, artykuł w książce - dziele zbiorowym /podręczniku w języku o zasięgu międzynarodowym
- Language
- angielski
- Publication year
- 2022
