FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2019874670> ?p ?o ?g. }

• W2019874670 endingPage "2470" @default.
• W2019874670 startingPage "2460" @default.
• W2019874670 abstract "Abstract Vibrational spectroscopy is a powerful tool to investigate the structure and dynamics of biomolecules. When small subsystems of large molecules such as active centers of enzymes are studied, quantum chemical calculations based on quantum mechanics/molecular mechanics (QM/MM) coupling schemes are a valuable means to interpret the spectra. The goal of this work is a methodological pilot study on how to selectively and thus efficiently extract certain vibrational information for extended molecular systems described by QM/MM methods. This is achieved by an extension of the mode tracking algorithm and a comparison with the partial Hessian diagonalization approach. After validating the methodology for the CO stretching vibration of 2‐butanone and a delocalized CO stretch in acetylacetone, the stretching and bending modes of the CO ligand in CO myoglobin are tracked. Such systems represent an ideal application for mode tracking, because only a few strongly localized vibrations are sought for, while the large remainder of the molecule is of interest only as far as it affects these local vibrations. This influence is treated exactly by mode tracking. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008" @default.
• W2019874670 created "2016-06-24" @default.
• W2019874670 creator A5015326891 @default.
• W2019874670 creator A5055104752 @default.
• W2019874670 creator A5084771027 @default.
• W2019874670 date "2008-08-26" @default.
• W2019874670 modified "2023-10-18" @default.
• W2019874670 title "QM/MM vibrational mode tracking" @default.
• W2019874670 cites W10905429 @default.
• W2019874670 cites W1504277857 @default.
• W2019874670 cites W1564105979 @default.
• W2019874670 cites W1965378620 @default.
• W2019874670 cites W1966641048 @default.
• W2019874670 cites W1976607746 @default.
• W2019874670 cites W1978568460 @default.
• W2019874670 cites W1980936727 @default.
• W2019874670 cites W1984100712 @default.
• W2019874670 cites W1985854865 @default.
• W2019874670 cites W1986025575 @default.
• W2019874670 cites W1987188196 @default.
• W2019874670 cites W1996337029 @default.
• W2019874670 cites W1997455420 @default.
• W2019874670 cites W2003112612 @default.
• W2019874670 cites W2004303971 @default.
• W2019874670 cites W2004607866 @default.
• W2019874670 cites W2013558805 @default.
• W2019874670 cites W2014430192 @default.
• W2019874670 cites W2017994751 @default.
• W2019874670 cites W2029667189 @default.
• W2019874670 cites W2030687437 @default.
• W2019874670 cites W2031249581 @default.
• W2019874670 cites W2031316830 @default.
• W2019874670 cites W2033974481 @default.
• W2019874670 cites W2040277828 @default.
• W2019874670 cites W2041028787 @default.
• W2019874670 cites W2044898140 @default.
• W2019874670 cites W2047048924 @default.
• W2019874670 cites W2048110396 @default.
• W2019874670 cites W2050519643 @default.
• W2019874670 cites W2052381925 @default.
• W2019874670 cites W2058516819 @default.
• W2019874670 cites W2060188684 @default.
• W2019874670 cites W2067873880 @default.
• W2019874670 cites W2070719372 @default.
• W2019874670 cites W2071523997 @default.
• W2019874670 cites W2072590140 @default.
• W2019874670 cites W2073143849 @default.
• W2019874670 cites W2080765188 @default.
• W2019874670 cites W2082364038 @default.
• W2019874670 cites W2086957099 @default.
• W2019874670 cites W2088189863 @default.
• W2019874670 cites W2094570052 @default.
• W2019874670 cites W2094941054 @default.
• W2019874670 cites W2098819169 @default.
• W2019874670 cites W2118191240 @default.
• W2019874670 cites W2120497637 @default.
• W2019874670 cites W2122199548 @default.
• W2019874670 cites W2126554223 @default.
• W2019874670 cites W2131506784 @default.
• W2019874670 cites W2146347515 @default.
• W2019874670 cites W2150345533 @default.
• W2019874670 cites W2161239029 @default.
• W2019874670 cites W2163630189 @default.
• W2019874670 cites W2170040939 @default.
• W2019874670 doi "https://doi.org/10.1002/jcc.20988" @default.
• W2019874670 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18470972" @default.
• W2019874670 hasPublicationYear "2008" @default.
• W2019874670 type Work @default.
• W2019874670 sameAs 2019874670 @default.
• W2019874670 citedByCount "20" @default.
• W2019874670 countsByYear W20198746702012 @default.
• W2019874670 countsByYear W20198746702013 @default.
• W2019874670 countsByYear W20198746702014 @default.
• W2019874670 countsByYear W20198746702015 @default.
• W2019874670 countsByYear W20198746702017 @default.
• W2019874670 countsByYear W20198746702018 @default.
• W2019874670 countsByYear W20198746702020 @default.
• W2019874670 countsByYear W20198746702021 @default.
• W2019874670 crossrefType "journal-article" @default.
• W2019874670 hasAuthorship W2019874670A5015326891 @default.
• W2019874670 hasAuthorship W2019874670A5055104752 @default.
• W2019874670 hasAuthorship W2019874670A5084771027 @default.
• W2019874670 hasConcept C121332964 @default.
• W2019874670 hasConcept C147597530 @default.
• W2019874670 hasConcept C159467904 @default.
• W2019874670 hasConcept C185592680 @default.
• W2019874670 hasConcept C198394728 @default.
• W2019874670 hasConcept C203616005 @default.
• W2019874670 hasConcept C20803032 @default.
• W2019874670 hasConcept C24123453 @default.
• W2019874670 hasConcept C28826006 @default.
• W2019874670 hasConcept C32758168 @default.
• W2019874670 hasConcept C32909587 @default.
• W2019874670 hasConcept C33923547 @default.
• W2019874670 hasConcept C49853544 @default.
• W2019874670 hasConcept C55493867 @default.
• W2019874670 hasConcept C59593255 @default.
• W2019874670 hasConcept C62520636 @default.

• next