FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2055956472> ?p ?o ?g. }

• W2055956472 endingPage "7612" @default.
• W2055956472 startingPage "7598" @default.
• W2055956472 abstract "We demonstrate as a proof of principle the capabilities of a novel hybrid MM′/MM polarizable force field to integrate short-range quantum effects in molecular mechanics (MM) through the use of Gaussian electrostatics. This lead to a further gain in accuracy in the representation of the first coordination shell of metal ions. It uses advanced electrostatics and couples two point dipole polarizable force fields, namely, the Gaussian electrostatic model (GEM), a model based on density fitting, which uses fitted electronic densities to evaluate nonbonded interactions, and SIBFA (sum of interactions between fragments ab initio computed), which resorts to distributed multipoles. To understand the benefits of the use of Gaussian electrostatics, we evaluate first the accuracy of GEM, which is a pure density-based Gaussian electrostatics model on a test Ca(II)–H2O complex. GEM is shown to further improve the agreement of MM polarization with ab initio reference results. Indeed, GEM introduces nonclassical effects by modeling the short-range quantum behavior of electric fields and therefore enables a straightforward (and selective) inclusion of the sole overlap-dependent exchange-polarization repulsive contribution by means of a Gaussian damping function acting on the GEM fields. The S/G-1 scheme is then introduced. Upon limiting the use of Gaussian electrostatics to metal centers only, it is shown to be able to capture the dominant quantum effects at play on the metal coordination sphere. S/G-1 is able to accurately reproduce ab initio total interaction energies within closed-shell metal complexes regarding each individual contribution including the separate contributions of induction, polarization, and charge-transfer. Applications of the method are provided for various systems including the HIV-1 NCp7-Zn(II) metalloprotein. S/G-1 is then extended to heavy metal complexes. Tested on Hg(II) water complexes, S/G-1 is shown to accurately model polarization up to quadrupolar response level. This opens up the possibility of embodying explicit scalar relativistic effects in molecular mechanics thanks to the direct transferability of ab initio pseudopotentials. Therefore, incorporating GEM-like electron density for a metal cation enable the introduction of nonambiguous short-range quantum effects within any point-dipole based polarizable force field without the need of an extensive parametrization." @default.
• W2055956472 created "2016-06-24" @default.
• W2055956472 creator A5013993920 @default.
• W2055956472 creator A5014253065 @default.
• W2055956472 creator A5036142396 @default.
• W2055956472 creator A5048229424 @default.
• W2055956472 creator A5068582510 @default.
• W2055956472 creator A5079049821 @default.
• W2055956472 creator A5090171112 @default.
• W2055956472 date "2014-06-19" @default.
• W2055956472 modified "2023-10-13" @default.
• W2055956472 title "S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations" @default.
• W2055956472 cites W1640628063 @default.
• W2055956472 cites W1695379209 @default.
• W2055956472 cites W1963483960 @default.
• W2055956472 cites W1965830367 @default.
• W2055956472 cites W1969207031 @default.
• W2055956472 cites W1970148666 @default.
• W2055956472 cites W1975180250 @default.
• W2055956472 cites W1981745234 @default.
• W2055956472 cites W1982473386 @default.
• W2055956472 cites W1984007046 @default.
• W2055956472 cites W1988811740 @default.
• W2055956472 cites W1991380481 @default.
• W2055956472 cites W1991941813 @default.
• W2055956472 cites W1992548249 @default.
• W2055956472 cites W1995176305 @default.
• W2055956472 cites W2001069120 @default.
• W2055956472 cites W2001289126 @default.
• W2055956472 cites W2003945592 @default.
• W2055956472 cites W2016293616 @default.
• W2055956472 cites W2017209990 @default.
• W2055956472 cites W2022950330 @default.
• W2055956472 cites W2023271753 @default.
• W2055956472 cites W2033464917 @default.
• W2055956472 cites W2038562981 @default.
• W2055956472 cites W2039741320 @default.
• W2055956472 cites W2039786868 @default.
• W2055956472 cites W2058775963 @default.
• W2055956472 cites W2061433427 @default.
• W2055956472 cites W2065807196 @default.
• W2055956472 cites W2066343603 @default.
• W2055956472 cites W2069006374 @default.
• W2055956472 cites W2069889048 @default.
• W2055956472 cites W2072379095 @default.
• W2055956472 cites W2075093176 @default.
• W2055956472 cites W2077501220 @default.
• W2055956472 cites W2080706425 @default.
• W2055956472 cites W2085637032 @default.
• W2055956472 cites W2086957099 @default.
• W2055956472 cites W2089401955 @default.
• W2055956472 cites W2097615985 @default.
• W2055956472 cites W2099711840 @default.
• W2055956472 cites W2104650602 @default.
• W2055956472 cites W2107146475 @default.
• W2055956472 cites W2114952418 @default.
• W2055956472 cites W2118233996 @default.
• W2055956472 cites W2127522551 @default.
• W2055956472 cites W2132262459 @default.
• W2055956472 cites W2149105617 @default.
• W2055956472 cites W2322309223 @default.
• W2055956472 cites W2327627981 @default.
• W2055956472 cites W2329704667 @default.
• W2055956472 cites W2335207279 @default.
• W2055956472 cites W4237062510 @default.
• W2055956472 doi "https://doi.org/10.1021/jp5051657" @default.
• W2055956472 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24878003" @default.
• W2055956472 hasPublicationYear "2014" @default.
• W2055956472 type Work @default.
• W2055956472 sameAs 2055956472 @default.
• W2055956472 citedByCount "22" @default.
• W2055956472 countsByYear W20559564722015 @default.
• W2055956472 countsByYear W20559564722016 @default.
• W2055956472 countsByYear W20559564722017 @default.
• W2055956472 countsByYear W20559564722018 @default.
• W2055956472 countsByYear W20559564722019 @default.
• W2055956472 countsByYear W20559564722020 @default.
• W2055956472 countsByYear W20559564722022 @default.
• W2055956472 crossrefType "journal-article" @default.
• W2055956472 hasAuthorship W2055956472A5013993920 @default.
• W2055956472 hasAuthorship W2055956472A5014253065 @default.
• W2055956472 hasAuthorship W2055956472A5036142396 @default.
• W2055956472 hasAuthorship W2055956472A5048229424 @default.
• W2055956472 hasAuthorship W2055956472A5068582510 @default.
• W2055956472 hasAuthorship W2055956472A5079049821 @default.
• W2055956472 hasAuthorship W2055956472A5090171112 @default.
• W2055956472 hasConcept C117626034 @default.
• W2055956472 hasConcept C121332964 @default.
• W2055956472 hasConcept C121864883 @default.
• W2055956472 hasConcept C139287275 @default.
• W2055956472 hasConcept C147597530 @default.
• W2055956472 hasConcept C147789679 @default.
• W2055956472 hasConcept C163716315 @default.
• W2055956472 hasConcept C173523689 @default.
• W2055956472 hasConcept C183971685 @default.
• W2055956472 hasConcept C185592680 @default.
• W2055956472 hasConcept C2781442258 @default.
• W2055956472 hasConcept C32909587 @default.

• next