Matches in SemOpenAlex for { <https://semopenalex.org/work/W2143756872> ?p ?o ?g. }
Showing items 1 to 91 of
91
with 100 items per page.
- W2143756872 endingPage "1445" @default.
- W2143756872 startingPage "1438" @default.
- W2143756872 abstract "A novel method is presented for fitting force-field dihedral angles using an ensemble of structures generated from an ab initio Monte Carlo simulation. Importance sampling is used to achieve an efficient algorithm using a low level of theory to minimize the system at each step with the dihedral angles constrained, followed by dihedral fitting using the single point energies at a higher level of theory. The resulting method is an order of magnitude more efficient than the traditional method of doing a constrained scan over each dihedral independently. Also as the sampling is more uniformly distributed, the full surface is approximated to a greater accuracy. The dihedral fitting is done with a nonlinear optimization method to vary the phase as well as the force constant. The utility of the method is demonstrated by fitting dihedrals of methyl L-lactate, diisopropyl fluorophosphate, isopentenyl phosphate, a leucine dipeptide, and two inhibitors of Signal Transducer and Activator of Transcription 5. The results show that the Monte Carlo scheme is more efficient than constrained scans and is particularly effective at approximating the underlying potential energy surface when the dihedral degrees are coupled. © 2014 Wiley Periodicals, Inc." @default.
- W2143756872 created "2016-06-24" @default.
- W2143756872 creator A5021875533 @default.
- W2143756872 creator A5032670273 @default.
- W2143756872 creator A5067502042 @default.
- W2143756872 date "2014-05-16" @default.
- W2143756872 modified "2023-10-14" @default.
- W2143756872 title "Efficient parameterization of torsional terms for force fields" @default.
- W2143756872 cites W1959245158 @default.
- W2143756872 cites W1978159078 @default.
- W2143756872 cites W1989793475 @default.
- W2143756872 cites W1991238097 @default.
- W2143756872 cites W1998829674 @default.
- W2143756872 cites W2009218781 @default.
- W2143756872 cites W2015688756 @default.
- W2143756872 cites W2020872066 @default.
- W2143756872 cites W2030971064 @default.
- W2143756872 cites W2035203406 @default.
- W2143756872 cites W2037159954 @default.
- W2143756872 cites W2045596349 @default.
- W2143756872 cites W2054357498 @default.
- W2143756872 cites W2060075521 @default.
- W2143756872 cites W2061229568 @default.
- W2143756872 cites W2065865434 @default.
- W2143756872 cites W2068548512 @default.
- W2143756872 cites W2075093176 @default.
- W2143756872 cites W2112582144 @default.
- W2143756872 cites W2117620409 @default.
- W2143756872 cites W2119456915 @default.
- W2143756872 cites W2122199548 @default.
- W2143756872 cites W2161605421 @default.
- W2143756872 cites W3098919389 @default.
- W2143756872 doi "https://doi.org/10.1002/jcc.23636" @default.
- W2143756872 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24831846" @default.
- W2143756872 hasPublicationYear "2014" @default.
- W2143756872 type Work @default.
- W2143756872 sameAs 2143756872 @default.
- W2143756872 citedByCount "14" @default.
- W2143756872 countsByYear W21437568722014 @default.
- W2143756872 countsByYear W21437568722015 @default.
- W2143756872 countsByYear W21437568722016 @default.
- W2143756872 countsByYear W21437568722020 @default.
- W2143756872 countsByYear W21437568722021 @default.
- W2143756872 countsByYear W21437568722022 @default.
- W2143756872 crossrefType "journal-article" @default.
- W2143756872 hasAuthorship W2143756872A5021875533 @default.
- W2143756872 hasAuthorship W2143756872A5032670273 @default.
- W2143756872 hasAuthorship W2143756872A5067502042 @default.
- W2143756872 hasConcept C105795698 @default.
- W2143756872 hasConcept C10803110 @default.
- W2143756872 hasConcept C112887158 @default.
- W2143756872 hasConcept C11413529 @default.
- W2143756872 hasConcept C121332964 @default.
- W2143756872 hasConcept C19499675 @default.
- W2143756872 hasConcept C32909587 @default.
- W2143756872 hasConcept C33923547 @default.
- W2143756872 hasConcept C62520636 @default.
- W2143756872 hasConcept C89025888 @default.
- W2143756872 hasConceptScore W2143756872C105795698 @default.
- W2143756872 hasConceptScore W2143756872C10803110 @default.
- W2143756872 hasConceptScore W2143756872C112887158 @default.
- W2143756872 hasConceptScore W2143756872C11413529 @default.
- W2143756872 hasConceptScore W2143756872C121332964 @default.
- W2143756872 hasConceptScore W2143756872C19499675 @default.
- W2143756872 hasConceptScore W2143756872C32909587 @default.
- W2143756872 hasConceptScore W2143756872C33923547 @default.
- W2143756872 hasConceptScore W2143756872C62520636 @default.
- W2143756872 hasConceptScore W2143756872C89025888 @default.
- W2143756872 hasFunder F4320334593 @default.
- W2143756872 hasIssue "19" @default.
- W2143756872 hasLocation W21437568721 @default.
- W2143756872 hasLocation W21437568722 @default.
- W2143756872 hasOpenAccess W2143756872 @default.
- W2143756872 hasPrimaryLocation W21437568721 @default.
- W2143756872 hasRelatedWork W1978619669 @default.
- W2143756872 hasRelatedWork W1994457870 @default.
- W2143756872 hasRelatedWork W2014748690 @default.
- W2143756872 hasRelatedWork W2037519226 @default.
- W2143756872 hasRelatedWork W2144288821 @default.
- W2143756872 hasRelatedWork W2420659973 @default.
- W2143756872 hasRelatedWork W2516858112 @default.
- W2143756872 hasRelatedWork W2950306250 @default.
- W2143756872 hasRelatedWork W2951451539 @default.
- W2143756872 hasRelatedWork W2996788013 @default.
- W2143756872 hasVolume "35" @default.
- W2143756872 isParatext "false" @default.
- W2143756872 isRetracted "false" @default.
- W2143756872 magId "2143756872" @default.
- W2143756872 workType "article" @default.