Matches in SemOpenAlex for { <https://semopenalex.org/work/W2790638740> ?p ?o ?g. }
- W2790638740 endingPage "162" @default.
- W2790638740 startingPage "152" @default.
- W2790638740 abstract "In GAMESS-US quantum chemistry package, both replica-exchange molecular dynamics (REMD) and the umbrella sampling (US) methods are available. However, prior to this work, the replica-exchange umbrella sampling (REUS) method, combining REMD and US, was not implemented. REUS affords a more efficient conformational sampling than the conventional US method and is often used in MD simulations. We implemented REUS in GAMESS-US and improved some routines of the existing REMD code. A density-functional tight-binding REMD (DFTB-REMD) simulation of alanine deca-peptide and a DFTB-MD REUS simulation of proton transfer in malonaldehyde were performed. The results of DFTB-MD REUS simulations performed with three different simulation packages were compared to validate our GAMESS-US implementation." @default.
- W2790638740 created "2018-03-29" @default.
- W2790638740 creator A5013124740 @default.
- W2790638740 creator A5022753285 @default.
- W2790638740 creator A5027748670 @default.
- W2790638740 creator A5088756375 @default.
- W2790638740 date "2018-07-01" @default.
- W2790638740 modified "2023-09-25" @default.
- W2790638740 title "Implementation of replica-exchange umbrella sampling in GAMESS" @default.
- W2790638740 cites W1031578623 @default.
- W2790638740 cites W1897207044 @default.
- W2790638740 cites W1968166922 @default.
- W2790638740 cites W1970897635 @default.
- W2790638740 cites W1973235682 @default.
- W2790638740 cites W1983493485 @default.
- W2790638740 cites W1983628095 @default.
- W2790638740 cites W1987642295 @default.
- W2790638740 cites W1991189249 @default.
- W2790638740 cites W1992471418 @default.
- W2790638740 cites W1993177346 @default.
- W2790638740 cites W1995053243 @default.
- W2790638740 cites W1996667305 @default.
- W2790638740 cites W2003582562 @default.
- W2790638740 cites W2008966995 @default.
- W2790638740 cites W2012965265 @default.
- W2790638740 cites W2019938384 @default.
- W2790638740 cites W2020851807 @default.
- W2790638740 cites W2022696619 @default.
- W2790638740 cites W2022950330 @default.
- W2790638740 cites W2029667189 @default.
- W2790638740 cites W2030081405 @default.
- W2790638740 cites W2030976617 @default.
- W2790638740 cites W2034017488 @default.
- W2790638740 cites W2040809566 @default.
- W2790638740 cites W2044940178 @default.
- W2790638740 cites W2058640536 @default.
- W2790638740 cites W2073623394 @default.
- W2790638740 cites W2077613417 @default.
- W2790638740 cites W2077973224 @default.
- W2790638740 cites W2082789185 @default.
- W2790638740 cites W2086634221 @default.
- W2790638740 cites W2089435371 @default.
- W2790638740 cites W2092077040 @default.
- W2790638740 cites W2092157292 @default.
- W2790638740 cites W2095148640 @default.
- W2790638740 cites W2112154906 @default.
- W2790638740 cites W2117285383 @default.
- W2790638740 cites W2146895524 @default.
- W2790638740 cites W2154042463 @default.
- W2790638740 cites W2162166182 @default.
- W2790638740 cites W2170655711 @default.
- W2790638740 cites W2230728100 @default.
- W2790638740 cites W2314533540 @default.
- W2790638740 cites W2316053395 @default.
- W2790638740 cites W2338261521 @default.
- W2790638740 cites W2471079269 @default.
- W2790638740 cites W2883197357 @default.
- W2790638740 cites W2963537492 @default.
- W2790638740 cites W3100565380 @default.
- W2790638740 cites W3101006260 @default.
- W2790638740 cites W4241967703 @default.
- W2790638740 doi "https://doi.org/10.1016/j.cpc.2018.01.014" @default.
- W2790638740 hasPublicationYear "2018" @default.
- W2790638740 type Work @default.
- W2790638740 sameAs 2790638740 @default.
- W2790638740 citedByCount "9" @default.
- W2790638740 countsByYear W27906387402019 @default.
- W2790638740 countsByYear W27906387402020 @default.
- W2790638740 countsByYear W27906387402021 @default.
- W2790638740 countsByYear W27906387402022 @default.
- W2790638740 countsByYear W27906387402023 @default.
- W2790638740 crossrefType "journal-article" @default.
- W2790638740 hasAuthorship W2790638740A5013124740 @default.
- W2790638740 hasAuthorship W2790638740A5022753285 @default.
- W2790638740 hasAuthorship W2790638740A5027748670 @default.
- W2790638740 hasAuthorship W2790638740A5088756375 @default.
- W2790638740 hasBestOaLocation W27906387402 @default.
- W2790638740 hasConcept C106131492 @default.
- W2790638740 hasConcept C140779682 @default.
- W2790638740 hasConcept C142362112 @default.
- W2790638740 hasConcept C147597530 @default.
- W2790638740 hasConcept C153349607 @default.
- W2790638740 hasConcept C185592680 @default.
- W2790638740 hasConcept C2775937380 @default.
- W2790638740 hasConcept C31972630 @default.
- W2790638740 hasConcept C41008148 @default.
- W2790638740 hasConcept C59593255 @default.
- W2790638740 hasConceptScore W2790638740C106131492 @default.
- W2790638740 hasConceptScore W2790638740C140779682 @default.
- W2790638740 hasConceptScore W2790638740C142362112 @default.
- W2790638740 hasConceptScore W2790638740C147597530 @default.
- W2790638740 hasConceptScore W2790638740C153349607 @default.
- W2790638740 hasConceptScore W2790638740C185592680 @default.
- W2790638740 hasConceptScore W2790638740C2775937380 @default.
- W2790638740 hasConceptScore W2790638740C31972630 @default.
- W2790638740 hasConceptScore W2790638740C41008148 @default.
- W2790638740 hasConceptScore W2790638740C59593255 @default.
- W2790638740 hasLocation W27906387401 @default.