FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2113249526> ?p ?o ?g. }

• W2113249526 endingPage "588" @default.
• W2113249526 startingPage "578" @default.
• W2113249526 abstract "A promising new method for optimizing molecular structures is described. In place of the terms involving bond angles and torsion angles, used in the force fields of conventional molecular mechanics, two-body central forces between atoms are used exclusively, resulting in a considerable computational advantage. The program STRFIT, using this method has been tested by comparing geometries obtained with those found using the popular molecular mechanics program MM2 (Allinger) for a variety of cyclic and acyclic molecules. For unstrained molecules, the difference in steric energy between geometries refined by STRFIT and MM2 is only a few tenths of a kilocalorie and up to about a kilocalorie for strained molecules. Geometry optimization with STRFIT, to a structure that is slightly higher in energy than the structure arrived at by MM2 starting from the same initial starting geometry, is three to eight times faster. A complete new package of programs for conveniently and rapidly doing molecular mechanics calculations is described. It includes a convenient algorithm for the input of approximate molecular structures, a rapid structure-optimizing module using a pure Central force-field approach, and a drawing program designed for use with a dot-matrix printer or a laser printer." @default.
• W2113249526 created "2016-06-24" @default.
• W2113249526 creator A5073176984 @default.
• W2113249526 creator A5089422515 @default.
• W2113249526 date "1986-08-01" @default.
• W2113249526 modified "2023-10-06" @default.
• W2113249526 title "A New Method for Molecular Mechanics" @default.
• W2113249526 cites W1480838520 @default.
• W2113249526 cites W1966677127 @default.
• W2113249526 cites W1967007892 @default.
• W2113249526 cites W1976221647 @default.
• W2113249526 cites W1985458463 @default.
• W2113249526 cites W2000772583 @default.
• W2113249526 cites W2018704566 @default.
• W2113249526 cites W2027840256 @default.
• W2113249526 cites W2028936114 @default.
• W2113249526 cites W2034012751 @default.
• W2113249526 cites W2038875827 @default.
• W2113249526 cites W2050902392 @default.
• W2113249526 cites W2051361040 @default.
• W2113249526 cites W2059438607 @default.
• W2113249526 cites W2061416924 @default.
• W2113249526 cites W2066677535 @default.
• W2113249526 cites W2075544919 @default.
• W2113249526 cites W2087912313 @default.
• W2113249526 cites W2322687521 @default.
• W2113249526 cites W2324135090 @default.
• W2113249526 doi "https://doi.org/10.1002/jcc.540070420" @default.
• W2113249526 hasPublicationYear "1986" @default.
• W2113249526 type Work @default.
• W2113249526 sameAs 2113249526 @default.
• W2113249526 citedByCount "16" @default.
• W2113249526 countsByYear W21132495262012 @default.
• W2113249526 crossrefType "journal-article" @default.
• W2113249526 hasAuthorship W2113249526A5073176984 @default.
• W2113249526 hasAuthorship W2113249526A5089422515 @default.
• W2113249526 hasConcept C10803110 @default.
• W2113249526 hasConcept C112887158 @default.
• W2113249526 hasConcept C121332964 @default.
• W2113249526 hasConcept C141071460 @default.
• W2113249526 hasConcept C142362112 @default.
• W2113249526 hasConcept C147597530 @default.
• W2113249526 hasConcept C14961307 @default.
• W2113249526 hasConcept C153349607 @default.
• W2113249526 hasConcept C185592680 @default.
• W2113249526 hasConcept C192562407 @default.
• W2113249526 hasConcept C193547582 @default.
• W2113249526 hasConcept C201194858 @default.
• W2113249526 hasConcept C25057246 @default.
• W2113249526 hasConcept C2524010 @default.
• W2113249526 hasConcept C32909587 @default.
• W2113249526 hasConcept C33923547 @default.
• W2113249526 hasConcept C558565934 @default.
• W2113249526 hasConcept C59593255 @default.
• W2113249526 hasConcept C62520636 @default.
• W2113249526 hasConcept C71240020 @default.
• W2113249526 hasConcept C71924100 @default.
• W2113249526 hasConcept C73301696 @default.
• W2113249526 hasConcept C74650414 @default.
• W2113249526 hasConcept C77461463 @default.
• W2113249526 hasConcept C89025888 @default.
• W2113249526 hasConceptScore W2113249526C10803110 @default.
• W2113249526 hasConceptScore W2113249526C112887158 @default.
• W2113249526 hasConceptScore W2113249526C121332964 @default.
• W2113249526 hasConceptScore W2113249526C141071460 @default.
• W2113249526 hasConceptScore W2113249526C142362112 @default.
• W2113249526 hasConceptScore W2113249526C147597530 @default.
• W2113249526 hasConceptScore W2113249526C14961307 @default.
• W2113249526 hasConceptScore W2113249526C153349607 @default.
• W2113249526 hasConceptScore W2113249526C185592680 @default.
• W2113249526 hasConceptScore W2113249526C192562407 @default.
• W2113249526 hasConceptScore W2113249526C193547582 @default.
• W2113249526 hasConceptScore W2113249526C201194858 @default.
• W2113249526 hasConceptScore W2113249526C25057246 @default.
• W2113249526 hasConceptScore W2113249526C2524010 @default.
• W2113249526 hasConceptScore W2113249526C32909587 @default.
• W2113249526 hasConceptScore W2113249526C33923547 @default.
• W2113249526 hasConceptScore W2113249526C558565934 @default.
• W2113249526 hasConceptScore W2113249526C59593255 @default.
• W2113249526 hasConceptScore W2113249526C62520636 @default.
• W2113249526 hasConceptScore W2113249526C71240020 @default.
• W2113249526 hasConceptScore W2113249526C71924100 @default.
• W2113249526 hasConceptScore W2113249526C73301696 @default.
• W2113249526 hasConceptScore W2113249526C74650414 @default.
• W2113249526 hasConceptScore W2113249526C77461463 @default.
• W2113249526 hasConceptScore W2113249526C89025888 @default.
• W2113249526 hasIssue "4" @default.
• W2113249526 hasLocation W21132495261 @default.
• W2113249526 hasOpenAccess W2113249526 @default.
• W2113249526 hasPrimaryLocation W21132495261 @default.
• W2113249526 hasRelatedWork W1965296450 @default.
• W2113249526 hasRelatedWork W1987372093 @default.
• W2113249526 hasRelatedWork W2014748690 @default.
• W2113249526 hasRelatedWork W2018734470 @default.
• W2113249526 hasRelatedWork W2024849029 @default.
• W2113249526 hasRelatedWork W2742924250 @default.
• W2113249526 hasRelatedWork W2914298635 @default.
• W2113249526 hasRelatedWork W2952423712 @default.

• next