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1 Ergebnisse
1
Large Computational Survey of Intrinsic Reactivity of Aroma..:
Daniel S. Levine
;
Leif D. Jacobson
;
Art D. Bochevarov
doi:10.1021/acs.jctc.3c00913.s001. , 2023
Link:
https://doi.org/10.1021/acs.jctc.3c00913.s001
RT Journal T1
Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase
UL https://suche.suub.uni-bremen.de/peid=base-ftdeakinunifig:oai:figshare.com:article_24794776&Exemplar=1&LAN=DE A1 Daniel S. Levine A1 Leif D. Jacobson A1 Art D. Bochevarov YR 2023 K1 Biophysics K1 Biochemistry K1 Genetics K1 Biotechnology K1 Infectious Diseases K1 Computational Biology K1 Environmental Sciences not elsewhere classified K1 Biological Sciences not elsewhere classified K1 Chemical Sciences not elsewhere classified K1 Information Systems not elsewhere classified K1 present work describes K1 play important roles K1 large computational survey K1 reaction end points K1 aromatic carbon atoms K1 approved drug molecules K1 step oxidation reaction K1 automated computational workflow K1 oxidation reaction K1 drug pharmacokinetics K1 automated procedure K1 aromatic rings K1 vital importance K1 underlying single K1 transition states K1 transition state K1 templating approach K1 structural trends K1 related molybdenum K1 process contributes K1 previous studies K1 pharmaceutical compounds K1 minimal model K1 dimensional reactant K1 containing enzymes K1 conformational aspects K1 active site K1 accurate modeling JF doi:10.1021/acs.jctc.3c00913.s001 LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.3c00913.s001 DO https://doi.org/10.1021/acs.jctc.3c00913.s001 SF ELIB - SuUB Bremen
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