FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2896002068> ?p ?o ?g. }

• W2896002068 endingPage "1095" @default.
• W2896002068 startingPage "1087" @default.
• W2896002068 abstract "As part of the SAMPL6 host–guest blind challenge, the AMOEBA force field was applied to calculate the absolute binding free energy for a cucurbit[8]uril host complexed with 14 diverse guests, ranging from small, rigid structures to drug molecules. The AMOEBA results from the initial submission prompted an investigation into aspects of the methodology and parameterization employed. Lessons learned from the blind challenge include: a double annihilation scheme (electrostatics and van der Waals) is needed to obtain proper sampling of guest conformations, annihilation of key torsion parameters of the guest are recommended for flexible guests, and a more thorough analysis of torsion parameters is warranted. When put in to practice with the AMOEBA model, the lessons learned improved the MUE from 2.63 to 1.20 kcal/mol and the RMSE from 3.62 to 1.68 kcal/mol, respectively. Overall, the AMOEBA protocol for determining absolute binding free energies benefitted from participation in the SAMPL6 host–guest blind challenge and the results suggest the implementation of the methodology in future host–guest calculations." @default.
• W2896002068 created "2018-10-26" @default.
• W2896002068 creator A5015801525 @default.
• W2896002068 creator A5028262323 @default.
• W2896002068 creator A5046980575 @default.
• W2896002068 creator A5074036159 @default.
• W2896002068 date "2018-10-01" @default.
• W2896002068 modified "2023-10-15" @default.
• W2896002068 title "Absolute binding free energies for the SAMPL6 cucurbit[8]uril host–guest challenge via the AMOEBA polarizable force field" @default.
• W2896002068 cites W153460014 @default.
• W2896002068 cites W1625910593 @default.
• W2896002068 cites W1906569800 @default.
• W2896002068 cites W1971572370 @default.
• W2896002068 cites W1978643182 @default.
• W2896002068 cites W1980838051 @default.
• W2896002068 cites W1992531741 @default.
• W2896002068 cites W1997716297 @default.
• W2896002068 cites W1999670894 @default.
• W2896002068 cites W2004422340 @default.
• W2896002068 cites W2010882262 @default.
• W2896002068 cites W2017835622 @default.
• W2896002068 cites W2021827099 @default.
• W2896002068 cites W2056617023 @default.
• W2896002068 cites W2057477511 @default.
• W2896002068 cites W2057554431 @default.
• W2896002068 cites W2070753604 @default.
• W2896002068 cites W2075093176 @default.
• W2896002068 cites W2077096083 @default.
• W2896002068 cites W2077501220 @default.
• W2896002068 cites W2087271871 @default.
• W2896002068 cites W2121853844 @default.
• W2896002068 cites W2122199548 @default.
• W2896002068 cites W2140151763 @default.
• W2896002068 cites W2140841928 @default.
• W2896002068 cites W2147421370 @default.
• W2896002068 cites W2155415467 @default.
• W2896002068 cites W2166114438 @default.
• W2896002068 cites W2171047927 @default.
• W2896002068 cites W2192072986 @default.
• W2896002068 cites W2325861923 @default.
• W2896002068 cites W2395648545 @default.
• W2896002068 cites W2420659973 @default.
• W2896002068 cites W2492804765 @default.
• W2896002068 cites W2613386458 @default.
• W2896002068 cites W2622702362 @default.
• W2896002068 cites W2738737407 @default.
• W2896002068 cites W2790441008 @default.
• W2896002068 cites W2883120586 @default.
• W2896002068 cites W3104826178 @default.
• W2896002068 doi "https://doi.org/10.1007/s10822-018-0147-5" @default.
• W2896002068 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6240481" @default.
• W2896002068 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30324303" @default.
• W2896002068 hasPublicationYear "2018" @default.
• W2896002068 type Work @default.
• W2896002068 sameAs 2896002068 @default.
• W2896002068 citedByCount "23" @default.
• W2896002068 countsByYear W28960020682018 @default.
• W2896002068 countsByYear W28960020682019 @default.
• W2896002068 countsByYear W28960020682020 @default.
• W2896002068 countsByYear W28960020682021 @default.
• W2896002068 countsByYear W28960020682022 @default.
• W2896002068 countsByYear W28960020682023 @default.
• W2896002068 crossrefType "journal-article" @default.
• W2896002068 hasAuthorship W2896002068A5015801525 @default.
• W2896002068 hasAuthorship W2896002068A5028262323 @default.
• W2896002068 hasAuthorship W2896002068A5046980575 @default.
• W2896002068 hasAuthorship W2896002068A5074036159 @default.
• W2896002068 hasBestOaLocation W28960020682 @default.
• W2896002068 hasConcept C10803110 @default.
• W2896002068 hasConcept C117626034 @default.
• W2896002068 hasConcept C121332964 @default.
• W2896002068 hasConcept C126061179 @default.
• W2896002068 hasConcept C139287275 @default.
• W2896002068 hasConcept C147597530 @default.
• W2896002068 hasConcept C147789679 @default.
• W2896002068 hasConcept C178790620 @default.
• W2896002068 hasConcept C185592680 @default.
• W2896002068 hasConcept C201941533 @default.
• W2896002068 hasConcept C2776172558 @default.
• W2896002068 hasConcept C32909587 @default.
• W2896002068 hasConcept C62520636 @default.
• W2896002068 hasConcept C86803240 @default.
• W2896002068 hasConcept C89423630 @default.
• W2896002068 hasConceptScore W2896002068C10803110 @default.
• W2896002068 hasConceptScore W2896002068C117626034 @default.
• W2896002068 hasConceptScore W2896002068C121332964 @default.
• W2896002068 hasConceptScore W2896002068C126061179 @default.
• W2896002068 hasConceptScore W2896002068C139287275 @default.
• W2896002068 hasConceptScore W2896002068C147597530 @default.
• W2896002068 hasConceptScore W2896002068C147789679 @default.
• W2896002068 hasConceptScore W2896002068C178790620 @default.
• W2896002068 hasConceptScore W2896002068C185592680 @default.
• W2896002068 hasConceptScore W2896002068C201941533 @default.
• W2896002068 hasConceptScore W2896002068C2776172558 @default.
• W2896002068 hasConceptScore W2896002068C32909587 @default.
• W2896002068 hasConceptScore W2896002068C62520636 @default.
• W2896002068 hasConceptScore W2896002068C86803240 @default.
• W2896002068 hasConceptScore W2896002068C89423630 @default.

• next