Results 91 to 100 of about 59,986 (298)
Acta Chimica Slovenica, 2013 The relationship between retention behavior of eight 1,2-O-cyclohexylidene xylofuranose derivatives and their molecular characteristics was studied using chemometric Quantitative Structure-Retention Relationships (QSRR) approach.
Strahinja Z. Kovačević +4 more
doaj
Size-Extensive Molecular Machine Learning with Global Descriptors
, 2019 Machine learning (ML) models are increasingly used to predict molecular prop- erties in a high-throughput setting at a much lower computational cost than con- ventional electronic structure calculations.
Karsten, Reuter +6 more
core +1 more source
FEBS Letters, EarlyView.Structural and biochemical characterisations show that the planar cell polarity (PCP) protein Inturned harbours a unique PDZ‐like domain that does not bind canonical PDZ‐binding motifs (PBMs) like that of another PCP protein Vangl2. In contrast, the apical‐basal polarity protein Scribble contains four PDZ domains that bind Vangl2, but one PDZ domain ...
Stephan Wilmes +4 more
wiley +1 more source
Prediction of the retention of β-diketonato complexes in TLC systems on silica gel by quantitative structure–retention relationships [PDF]
Journal of the Serbian Chemical Society, 2010 Quantitative structure–retention relationships for a series of 30 mixed β-diketonato complexes of cobalt(III), chromium(III) and ruthenium(III) were derived by multiple linear regression analyses using molecular descriptors obtained by quantum chemical ...
RADA M. BAOŠIĆ +2 more
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Tau acetylation at K331 has limited impact on tau pathology in vivo
FEBS Letters, EarlyView.We mapped tau post‐translational modifications in humanized MAPT knock‐in mice and in amyloid‐bearing double knock‐in mice. Acetylation within the repeat domain, particularly around K331, showed modest increases under amyloid pathology. To test functional relevance, we generated MAPTK331Q knock‐in mice.
Shoko Hashimoto +3 more
wiley +1 more source
Calpain small subunit homodimerization is robust and calcium‐independent
FEBS Letters, EarlyView.Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy +4 more
wiley +1 more source
Journal of Saudi Chemical Society, 2016 A quantitative structure–activity relationship (QSAR) was performed to analyze antimalarial activities of 68 urea derivatives using multiple linear regressions (MLR).
Abolghasem Beheshti +3 more
doaj +1 more source
GTI-space : the space of generalized topological indices
, 2008 A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way.
Matamala, A.R. +5 more
core +1 more source
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
Analysis of octane isomer properties via topological descriptors of line graphs
Scientific ReportsCurrently, graph-based molecular structure descriptors are frequently used in QSAR (Quantitative Structure-Activity Relationship) and QSPR (Quantitative Structure-Property Relationship) modeling of the properties of chemical compounds.
Tariq Alraqad +6 more
doaj +1 more source