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Protein structure prediction force fields: parametrization with quasi-newtonian dynamics.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Ulrich, Paul C. Scott, Will Gunsteren, Wilfred F. Van Torda, Andrew E. |
| Copyright Year | 1997 |
| Abstract | We present an unusual method for parametrizing low-resolution force fields of the type used for protein structure prediction. Force field parameters were determined by assigning each a fictitious mass and using a quasi-molecular dynamics algorithm in parameter space. The quasi-energy term favored folded native structures and specifically penalized folded nonnative structures. The force field was generated after optimizing less than 70 adjustable parameters, but shows a strong ability to discriminate between native structures and compact misfolded alternatives. The functional form of the force field was chosen as in molecular mechanics and is not table-driven. It is continuous with continuous derivatives and is thus suitable for use with algorithms such as energy minimization or newtonian dynamics. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.rsc.anu.edu.au/~torda/papers/patpaper97.pdf |
| Alternate Webpage(s) | http://www.zbh.uni-hamburg.de/research/BM/torda/papers/patpaper97.pdf |
| PubMed reference number | 9094739 |
| Alternate Webpage(s) | https://doi.org/10.1002/%28SICI%291097-0134%28199703%2927%3A3%3C367%3A%3AAID-PROT5%3E3.0.CO%3B2-A |
| Journal | Medline |
| Volume Number | 27 |
| Issue Number | 3 |
| Journal | Proteins |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
