Matches in SemOpenAlex for { <https://semopenalex.org/work/W2032912383> ?p ?o ?g. }
- W2032912383 endingPage "1261" @default.
- W2032912383 startingPage "1251" @default.
- W2032912383 abstract "The multicanonical (Muca) Monte Carlo method enables simulating a system over a wide range of temperatures and thus has become an efficient tool for studying spin glasses, first-order phase transitions, the helix–coil transition of polypeptides, and protein folding. However, implementation of the method requires calculating the multicanonical weights by an iterative procedure that is not straightforward and is a stumbling block for newcomers. A recursive procedure that takes into account the statistical errors of all previous iterations and thus enables an automatic calculation of the weights without the need for human intervention after each iteration has been proposed. This procedure, which has already been tested successfully for lattice systems, is extended here to continuum models of peptides and proteins. The method is examined in detail and tested for models of the pentapeptide Leu-enkephalin (Tyr-Gly-Gly-Phe-Leu) described by the potential energy function ECEPP. Because of the great interest in the structural mapping of the low-energy region of biomolecules, the energy of structures selected from the Muca trajectory is minimized. The extent of conformational coverage provided by the method is examined and found to be very satisfactory. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1251–1261, 2000" @default.
- W2032912383 created "2016-06-24" @default.
- W2032912383 creator A5008935959 @default.
- W2032912383 creator A5037168784 @default.
- W2032912383 creator A5052545995 @default.
- W2032912383 creator A5058767824 @default.
- W2032912383 date "2000-01-01" @default.
- W2032912383 modified "2023-10-17" @default.
- W2032912383 title "Multicanonical procedure for continuum peptide models" @default.
- W2032912383 cites W1565826566 @default.
- W2032912383 cites W1965800930 @default.
- W2032912383 cites W1971087460 @default.
- W2032912383 cites W1973320566 @default.
- W2032912383 cites W1974077515 @default.
- W2032912383 cites W1974980238 @default.
- W2032912383 cites W1975115411 @default.
- W2032912383 cites W1975210424 @default.
- W2032912383 cites W1975995066 @default.
- W2032912383 cites W1978705163 @default.
- W2032912383 cites W1980058067 @default.
- W2032912383 cites W1991340899 @default.
- W2032912383 cites W1992681752 @default.
- W2032912383 cites W1999431967 @default.
- W2032912383 cites W1999597757 @default.
- W2032912383 cites W2000663916 @default.
- W2032912383 cites W2004757093 @default.
- W2032912383 cites W2005506293 @default.
- W2032912383 cites W2009191173 @default.
- W2032912383 cites W2013785414 @default.
- W2032912383 cites W2014428336 @default.
- W2032912383 cites W2017889848 @default.
- W2032912383 cites W2019457671 @default.
- W2032912383 cites W2027053193 @default.
- W2032912383 cites W2027384625 @default.
- W2032912383 cites W2030081405 @default.
- W2032912383 cites W2030935884 @default.
- W2032912383 cites W2033350048 @default.
- W2032912383 cites W2041345542 @default.
- W2032912383 cites W2041606029 @default.
- W2032912383 cites W2042318795 @default.
- W2032912383 cites W2044010751 @default.
- W2032912383 cites W2050391590 @default.
- W2032912383 cites W2053333781 @default.
- W2032912383 cites W2056760934 @default.
- W2032912383 cites W2066224698 @default.
- W2032912383 cites W2066704058 @default.
- W2032912383 cites W2079199763 @default.
- W2032912383 cites W2079589162 @default.
- W2032912383 cites W2089526089 @default.
- W2032912383 cites W2092712910 @default.
- W2032912383 cites W2092923062 @default.
- W2032912383 cites W2135965992 @default.
- W2032912383 cites W2146895524 @default.
- W2032912383 cites W2480064554 @default.
- W2032912383 cites W2963467282 @default.
- W2032912383 cites W3004675605 @default.
- W2032912383 cites W3016444161 @default.
- W2032912383 cites W3038106704 @default.
- W2032912383 cites W4243207996 @default.
- W2032912383 doi "https://doi.org/10.1002/1096-987x(20001115)21:14<1251::aid-jcc4>3.0.co;2-o" @default.
- W2032912383 hasPublicationYear "2000" @default.
- W2032912383 type Work @default.
- W2032912383 sameAs 2032912383 @default.
- W2032912383 citedByCount "32" @default.
- W2032912383 countsByYear W20329123832012 @default.
- W2032912383 countsByYear W20329123832022 @default.
- W2032912383 crossrefType "journal-article" @default.
- W2032912383 hasAuthorship W2032912383A5008935959 @default.
- W2032912383 hasAuthorship W2032912383A5037168784 @default.
- W2032912383 hasAuthorship W2032912383A5052545995 @default.
- W2032912383 hasAuthorship W2032912383A5058767824 @default.
- W2032912383 hasConcept C105795698 @default.
- W2032912383 hasConcept C11413529 @default.
- W2032912383 hasConcept C121332964 @default.
- W2032912383 hasConcept C121864883 @default.
- W2032912383 hasConcept C19499675 @default.
- W2032912383 hasConcept C33923547 @default.
- W2032912383 hasConcept C41008148 @default.
- W2032912383 hasConceptScore W2032912383C105795698 @default.
- W2032912383 hasConceptScore W2032912383C11413529 @default.
- W2032912383 hasConceptScore W2032912383C121332964 @default.
- W2032912383 hasConceptScore W2032912383C121864883 @default.
- W2032912383 hasConceptScore W2032912383C19499675 @default.
- W2032912383 hasConceptScore W2032912383C33923547 @default.
- W2032912383 hasConceptScore W2032912383C41008148 @default.
- W2032912383 hasIssue "14" @default.
- W2032912383 hasLocation W20329123831 @default.
- W2032912383 hasOpenAccess W2032912383 @default.
- W2032912383 hasPrimaryLocation W20329123831 @default.
- W2032912383 hasRelatedWork W1981488216 @default.
- W2032912383 hasRelatedWork W2002507860 @default.
- W2032912383 hasRelatedWork W2004475824 @default.
- W2032912383 hasRelatedWork W2005266888 @default.
- W2032912383 hasRelatedWork W2030758695 @default.
- W2032912383 hasRelatedWork W2054763206 @default.
- W2032912383 hasRelatedWork W2102423997 @default.
- W2032912383 hasRelatedWork W2160611887 @default.
- W2032912383 hasRelatedWork W2386767533 @default.