FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2898829225> ?p ?o ?g. }

• W2898829225 endingPage "6488" @default.
• W2898829225 startingPage "6480" @default.
• W2898829225 abstract "We present a computational framework that integrates coarse-grained (CG) molecular dynamics (MD) simulations and a data-driven machine-learning (ML) method to gain insights into the conformations of polymers in solutions. We employ this framework to study conformational transition of a model thermosensitive polymer, poly(N-isopropylacrylamide) (PNIPAM). Here, we have developed the first of its kind, a temperature-independent CG model of PNIPAM that can accurately predict its experimental lower critical solution temperature (LCST) while retaining the tacticity in the presence of an explicit water model. The CG model was extensively validated by performing CG MD simulations with different initial conformations, varying the radius of gyration of chain, the chain length, and the angle between the adjacent monomers of the initial configuration of PNIPAM (total simulation time = 90 μs). Moreover, for the first time, we utilize the nonmetric multidimensional scaling (NMDS) method, a data-driven ML approach, to gain further insights into the mechanisms and pathways of this coil-to-globule transition by analyzing CG MD simulation trajectories. NMDS analysis provides entirely new insights and shows multiple metastable states of PNIPAM during its coil-to-globule transition above the LCST." @default.
• W2898829225 created "2018-11-09" @default.
• W2898829225 creator A5043558999 @default.
• W2898829225 creator A5049515996 @default.
• W2898829225 creator A5049569133 @default.
• W2898829225 creator A5085371954 @default.
• W2898829225 date "2018-10-29" @default.
• W2898829225 modified "2023-09-30" @default.
• W2898829225 title "Machine-Learning Enabled New Insights into the Coil-to-Globule Transition of Thermosensitive Polymers Using a Coarse-Grained Model" @default.
• W2898829225 cites W1571258904 @default.
• W2898829225 cites W1977121992 @default.
• W2898829225 cites W1980671230 @default.
• W2898829225 cites W1990950924 @default.
• W2898829225 cites W1991207049 @default.
• W2898829225 cites W2002924489 @default.
• W2898829225 cites W2004263779 @default.
• W2898829225 cites W2005004586 @default.
• W2898829225 cites W2010713749 @default.
• W2898829225 cites W2023976577 @default.
• W2898829225 cites W2056302603 @default.
• W2898829225 cites W2059244287 @default.
• W2898829225 cites W2060261315 @default.
• W2898829225 cites W2061768183 @default.
• W2898829225 cites W2070753604 @default.
• W2898829225 cites W2073765675 @default.
• W2898829225 cites W2087557677 @default.
• W2898829225 cites W2089905805 @default.
• W2898829225 cites W2118416048 @default.
• W2898829225 cites W2119267663 @default.
• W2898829225 cites W2124110528 @default.
• W2898829225 cites W2136382492 @default.
• W2898829225 cites W2136815817 @default.
• W2898829225 cites W2150981663 @default.
• W2898829225 cites W2151624151 @default.
• W2898829225 cites W2158148873 @default.
• W2898829225 cites W2163732951 @default.
• W2898829225 cites W2172183548 @default.
• W2898829225 cites W2277496240 @default.
• W2898829225 cites W2314805103 @default.
• W2898829225 cites W2325310743 @default.
• W2898829225 cites W2325581009 @default.
• W2898829225 cites W2326370263 @default.
• W2898829225 cites W2335451866 @default.
• W2898829225 cites W2342054104 @default.
• W2898829225 cites W2396762551 @default.
• W2898829225 cites W2460267746 @default.
• W2898829225 cites W2517201556 @default.
• W2898829225 cites W2560792794 @default.
• W2898829225 cites W2625386340 @default.
• W2898829225 cites W2653189173 @default.
• W2898829225 cites W2765904042 @default.
• W2898829225 cites W2767173555 @default.
• W2898829225 cites W2769840171 @default.
• W2898829225 cites W2776768489 @default.
• W2898829225 cites W2777977177 @default.
• W2898829225 cites W2785166711 @default.
• W2898829225 cites W2806058522 @default.
• W2898829225 cites W2807070436 @default.
• W2898829225 cites W2809037523 @default.
• W2898829225 cites W2884338472 @default.
• W2898829225 cites W2895201003 @default.
• W2898829225 doi "https://doi.org/10.1021/acs.jpclett.8b02956" @default.
• W2898829225 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30372083" @default.
• W2898829225 hasPublicationYear "2018" @default.
• W2898829225 type Work @default.
• W2898829225 sameAs 2898829225 @default.
• W2898829225 citedByCount "32" @default.
• W2898829225 countsByYear W28988292252019 @default.
• W2898829225 countsByYear W28988292252020 @default.
• W2898829225 countsByYear W28988292252021 @default.
• W2898829225 countsByYear W28988292252022 @default.
• W2898829225 countsByYear W28988292252023 @default.
• W2898829225 crossrefType "journal-article" @default.
• W2898829225 hasAuthorship W2898829225A5043558999 @default.
• W2898829225 hasAuthorship W2898829225A5049515996 @default.
• W2898829225 hasAuthorship W2898829225A5049569133 @default.
• W2898829225 hasAuthorship W2898829225A5085371954 @default.
• W2898829225 hasBestOaLocation W28988292252 @default.
• W2898829225 hasConcept C121332964 @default.
• W2898829225 hasConcept C121864883 @default.
• W2898829225 hasConcept C1276947 @default.
• W2898829225 hasConcept C147597530 @default.
• W2898829225 hasConcept C15920480 @default.
• W2898829225 hasConcept C159467904 @default.
• W2898829225 hasConcept C159985019 @default.
• W2898829225 hasConcept C166940927 @default.
• W2898829225 hasConcept C168568712 @default.
• W2898829225 hasConcept C178790620 @default.
• W2898829225 hasConcept C185592680 @default.
• W2898829225 hasConcept C186060115 @default.
• W2898829225 hasConcept C188109995 @default.
• W2898829225 hasConcept C192562407 @default.
• W2898829225 hasConcept C199185054 @default.
• W2898829225 hasConcept C2524010 @default.
• W2898829225 hasConcept C33923547 @default.
• W2898829225 hasConcept C41008148 @default.
• W2898829225 hasConcept C44228677 @default.
• W2898829225 hasConcept C521977710 @default.

• next