FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2007170664> ?p ?o ?g. }

• W2007170664 endingPage "6712" @default.
• W2007170664 startingPage "6703" @default.
• W2007170664 abstract "Two different types of classical molecular dynamics approaches, based on reactive and nonreactive force-field parametrizations, are used to investigate the adsorption process of a nanodroplet of cysteine molecules onto a perfect and a defective rutile (110) surface in the gas phase. Three molecular samples made of different cysteine species, namely, one neutral and two zwitterionic models, are tested in order to check how much the starting configurations can bias the description of the deposition onto the surface and if the initial composition of the droplet can influence the final mixture and adsorption arrangements. The present comparison between the two classical computational strategies is useful to identify and suggest the most appropriate approach to depict the behavior of hybrid materials, which cannot be treated at the quantum dynamical level because of the prohibitive computational cost. The complex interaction mechanisms between the molecules of the isolated droplet far from the slab and when it is spread on the inorganic interface are represented reliably and effectively by the reactive dynamics, which is revealed to be a powerful and more appropriate methodology, in comparison with standard molecular dynamics, to disclose all the aspects connected with the process of adsorption. Indeed, differently from the usual nonreactive molecular dynamics, simulations based on reactive force fields do not require any arbitrary assumption on the nature of the adsorbed units and include chemical reactivity. This is often fundamental to identify the most relevant biomolecular species interacting with the inorganic supports and the proton exchange mechanisms acting at the interface." @default.
• W2007170664 created "2016-06-24" @default.
• W2007170664 creator A5030000848 @default.
• W2007170664 creator A5053665869 @default.
• W2007170664 creator A5067355470 @default.
• W2007170664 creator A5090294721 @default.
• W2007170664 date "2015-03-13" @default.
• W2007170664 modified "2023-10-01" @default.
• W2007170664 title "Dropping a Droplet of Cysteine Molecules on a Rutile (110) Interface: Reactive versus Nonreactive Classical Molecular Dynamics Simulations" @default.
• W2007170664 cites W1584122033 @default.
• W2007170664 cites W1966078827 @default.
• W2007170664 cites W1967368742 @default.
• W2007170664 cites W1975430468 @default.
• W2007170664 cites W1975740121 @default.
• W2007170664 cites W1976806468 @default.
• W2007170664 cites W1980361897 @default.
• W2007170664 cites W1989042586 @default.
• W2007170664 cites W1993348298 @default.
• W2007170664 cites W2012138871 @default.
• W2007170664 cites W2014278260 @default.
• W2007170664 cites W2016004095 @default.
• W2007170664 cites W2029810842 @default.
• W2007170664 cites W2031204984 @default.
• W2007170664 cites W2031420686 @default.
• W2007170664 cites W2031748016 @default.
• W2007170664 cites W2035266068 @default.
• W2007170664 cites W2036900239 @default.
• W2007170664 cites W2040275462 @default.
• W2007170664 cites W2044922057 @default.
• W2007170664 cites W2049753441 @default.
• W2007170664 cites W2050157553 @default.
• W2007170664 cites W2058705600 @default.
• W2007170664 cites W2058751217 @default.
• W2007170664 cites W2060781689 @default.
• W2007170664 cites W2061965551 @default.
• W2007170664 cites W2067751785 @default.
• W2007170664 cites W2071142916 @default.
• W2007170664 cites W2091973828 @default.
• W2007170664 cites W2094258676 @default.
• W2007170664 cites W2099606293 @default.
• W2007170664 cites W2121800047 @default.
• W2007170664 cites W2122199548 @default.
• W2007170664 cites W2141055534 @default.
• W2007170664 cites W2144288821 @default.
• W2007170664 cites W2155274748 @default.
• W2007170664 cites W2169670761 @default.
• W2007170664 cites W2312446066 @default.
• W2007170664 cites W2314194548 @default.
• W2007170664 cites W2318554132 @default.
• W2007170664 cites W2322356413 @default.
• W2007170664 cites W2322682975 @default.
• W2007170664 cites W2331212946 @default.
• W2007170664 doi "https://doi.org/10.1021/acs.jpcc.5b00932" @default.
• W2007170664 hasPublicationYear "2015" @default.
• W2007170664 type Work @default.
• W2007170664 sameAs 2007170664 @default.
• W2007170664 citedByCount "15" @default.
• W2007170664 countsByYear W20071706642016 @default.
• W2007170664 countsByYear W20071706642017 @default.
• W2007170664 countsByYear W20071706642018 @default.
• W2007170664 countsByYear W20071706642019 @default.
• W2007170664 countsByYear W20071706642020 @default.
• W2007170664 countsByYear W20071706642021 @default.
• W2007170664 countsByYear W20071706642023 @default.
• W2007170664 crossrefType "journal-article" @default.
• W2007170664 hasAuthorship W2007170664A5030000848 @default.
• W2007170664 hasAuthorship W2007170664A5053665869 @default.
• W2007170664 hasAuthorship W2007170664A5067355470 @default.
• W2007170664 hasAuthorship W2007170664A5090294721 @default.
• W2007170664 hasConcept C10803110 @default.
• W2007170664 hasConcept C121332964 @default.
• W2007170664 hasConcept C147597530 @default.
• W2007170664 hasConcept C147789679 @default.
• W2007170664 hasConcept C150394285 @default.
• W2007170664 hasConcept C159467904 @default.
• W2007170664 hasConcept C171250308 @default.
• W2007170664 hasConcept C178790620 @default.
• W2007170664 hasConcept C185592680 @default.
• W2007170664 hasConcept C192562407 @default.
• W2007170664 hasConcept C32909587 @default.
• W2007170664 hasConcept C59593255 @default.
• W2007170664 hasConcept C62520636 @default.
• W2007170664 hasConceptScore W2007170664C10803110 @default.
• W2007170664 hasConceptScore W2007170664C121332964 @default.
• W2007170664 hasConceptScore W2007170664C147597530 @default.
• W2007170664 hasConceptScore W2007170664C147789679 @default.
• W2007170664 hasConceptScore W2007170664C150394285 @default.
• W2007170664 hasConceptScore W2007170664C159467904 @default.
• W2007170664 hasConceptScore W2007170664C171250308 @default.
• W2007170664 hasConceptScore W2007170664C178790620 @default.
• W2007170664 hasConceptScore W2007170664C185592680 @default.
• W2007170664 hasConceptScore W2007170664C192562407 @default.
• W2007170664 hasConceptScore W2007170664C32909587 @default.
• W2007170664 hasConceptScore W2007170664C59593255 @default.
• W2007170664 hasConceptScore W2007170664C62520636 @default.
• W2007170664 hasIssue "12" @default.
• W2007170664 hasLocation W20071706641 @default.
• W2007170664 hasOpenAccess W2007170664 @default.

• next