FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4238599669> ?p ?o ?g. }

• W4238599669 endingPage "808" @default.
• W4238599669 startingPage "797" @default.
• W4238599669 abstract "A general, fast, and exact optimization, called neighbor-list reduction (NLR), is presented, which can be used to accelerate the computation of hard-sphere molecular surface areas. NLR allows selected neighbors of a central atom to be removed from the computation in a preprocessing step, thus allowing the calculation of the atom's surface area to proceed with a shorter list of neighbors. The atoms removed are those having intersections with the central atom falling entirely within unions of other atoms' intersections with the central atom. We describe explicit methods for two levels of neighbor-list reduction: 3NLR considers three hard spheres at a time—the central atom, the candidate for removal, and one other neighbor; whereas 4NLR considers two other neighbors. We demonstrate the correctness and efficiency of this optimization by means of a modified version of the NACCESS program, which computes atomic and molecular surface areas numerically. As test cases we used compounds of different size and class, with and without explicit hydrogens. When van der Waals surface (vdWSA) is computed, the NLR methods reduce the length of the neighbor list by as much as 41%; when solvent-accessible surface area (SASA) is computed, the reduction is as great as 74%. The overall speed improvement due to these reductions is a factor of only about 1.2 for vdWSA, but is about 2.0 for the computation of SASA, in the context of this particular program. All 39,554 calculated atomic surface areas (vdWSA and SASA) were found to be identical to within 0.001 Å2 to those obtained without NLR. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 797–808, 1998" @default.
• W4238599669 created "2022-05-12" @default.
• W4238599669 creator A5005450433 @default.
• W4238599669 creator A5045677312 @default.
• W4238599669 creator A5055000783 @default.
• W4238599669 creator A5062779702 @default.
• W4238599669 date "1998-05-01" @default.
• W4238599669 modified "2023-10-06" @default.
• W4238599669 title "Neighbor-list reduction: Optimization for computation of molecular van der Waals and solvent-accessible surface areas" @default.
• W4238599669 cites W1966041739 @default.
• W4238599669 cites W1989906898 @default.
• W4238599669 cites W2001900040 @default.
• W4238599669 cites W2003399913 @default.
• W4238599669 cites W2004360551 @default.
• W4238599669 cites W2005651680 @default.
• W4238599669 cites W2008708467 @default.
• W4238599669 cites W2014612057 @default.
• W4238599669 cites W2018392691 @default.
• W4238599669 cites W2023455361 @default.
• W4238599669 cites W2024243556 @default.
• W4238599669 cites W2027491603 @default.
• W4238599669 cites W2029087609 @default.
• W4238599669 cites W2030256857 @default.
• W4238599669 cites W2040446474 @default.
• W4238599669 cites W2040950615 @default.
• W4238599669 cites W2044010751 @default.
• W4238599669 cites W2065232574 @default.
• W4238599669 cites W2072073580 @default.
• W4238599669 cites W2095375069 @default.
• W4238599669 cites W2111018312 @default.
• W4238599669 cites W2116064497 @default.
• W4238599669 cites W2122410355 @default.
• W4238599669 cites W2131124255 @default.
• W4238599669 cites W2132456736 @default.
• W4238599669 cites W2144659448 @default.
• W4238599669 cites W2162627883 @default.
• W4238599669 cites W2167404361 @default.
• W4238599669 cites W4230466483 @default.
• W4238599669 cites W4293003482 @default.
• W4238599669 cites W4376999360 @default.
• W4238599669 cites W59526888 @default.
• W4238599669 doi "https://doi.org/10.1002/(sici)1096-987x(199805)19:7<797::aid-jcc9>3.0.co;2-l" @default.
• W4238599669 hasPublicationYear "1998" @default.
• W4238599669 type Work @default.
• W4238599669 citedByCount "45" @default.
• W4238599669 countsByYear W42385996692012 @default.
• W4238599669 countsByYear W42385996692013 @default.
• W4238599669 countsByYear W42385996692019 @default.
• W4238599669 countsByYear W42385996692021 @default.
• W4238599669 countsByYear W42385996692022 @default.
• W4238599669 countsByYear W42385996692023 @default.
• W4238599669 crossrefType "journal-article" @default.
• W4238599669 hasAuthorship W4238599669A5005450433 @default.
• W4238599669 hasAuthorship W4238599669A5045677312 @default.
• W4238599669 hasAuthorship W4238599669A5055000783 @default.
• W4238599669 hasAuthorship W4238599669A5062779702 @default.
• W4238599669 hasBestOaLocation W42385996691 @default.
• W4238599669 hasConcept C11072593 @default.
• W4238599669 hasConcept C111335779 @default.
• W4238599669 hasConcept C11413529 @default.
• W4238599669 hasConcept C121332964 @default.
• W4238599669 hasConcept C126061179 @default.
• W4238599669 hasConcept C147597530 @default.
• W4238599669 hasConcept C151730666 @default.
• W4238599669 hasConcept C173608175 @default.
• W4238599669 hasConcept C185592680 @default.
• W4238599669 hasConcept C2524010 @default.
• W4238599669 hasConcept C2776335000 @default.
• W4238599669 hasConcept C2776799497 @default.
• W4238599669 hasConcept C2779343474 @default.
• W4238599669 hasConcept C32909587 @default.
• W4238599669 hasConcept C33923547 @default.
• W4238599669 hasConcept C41008148 @default.
• W4238599669 hasConcept C45374587 @default.
• W4238599669 hasConcept C55439883 @default.
• W4238599669 hasConcept C58312451 @default.
• W4238599669 hasConcept C62520636 @default.
• W4238599669 hasConcept C73683733 @default.
• W4238599669 hasConcept C86803240 @default.
• W4238599669 hasConceptScore W4238599669C11072593 @default.
• W4238599669 hasConceptScore W4238599669C111335779 @default.
• W4238599669 hasConceptScore W4238599669C11413529 @default.
• W4238599669 hasConceptScore W4238599669C121332964 @default.
• W4238599669 hasConceptScore W4238599669C126061179 @default.
• W4238599669 hasConceptScore W4238599669C147597530 @default.
• W4238599669 hasConceptScore W4238599669C151730666 @default.
• W4238599669 hasConceptScore W4238599669C173608175 @default.
• W4238599669 hasConceptScore W4238599669C185592680 @default.
• W4238599669 hasConceptScore W4238599669C2524010 @default.
• W4238599669 hasConceptScore W4238599669C2776335000 @default.
• W4238599669 hasConceptScore W4238599669C2776799497 @default.
• W4238599669 hasConceptScore W4238599669C2779343474 @default.
• W4238599669 hasConceptScore W4238599669C32909587 @default.
• W4238599669 hasConceptScore W4238599669C33923547 @default.
• W4238599669 hasConceptScore W4238599669C41008148 @default.
• W4238599669 hasConceptScore W4238599669C45374587 @default.
• W4238599669 hasConceptScore W4238599669C55439883 @default.
• W4238599669 hasConceptScore W4238599669C58312451 @default.

• next