Results 101 to 110 of about 3,342,969 (292)

Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis

FEBS Letters, EarlyView.
Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee, Junho Jeong, Chae Yeong Lee, Hyunjoon Cho, Man Hwan Oh, Je Chul Lee, Jee‐Young Lee, Yangmee Kim   +7 more
wiley   +1 more source

Modelling stem cell differentiation related processes—A practical overview for biologists

FEBS Letters, EarlyView.
Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar, Xinqi Yan, Lucas F. Jansen Klomp, Stefano Schivo, Janine N. Post   +4 more
wiley   +1 more source

MODELING BOILING POINTS OF ALKANE DERIVATIVES

Studia Universitatis Babes-Bolyai Chemia, 2017
Relationship between the boiling points of a series of alkanes and some topological indices and geometrical descriptors is investigated using the multi linear regression MLR method.
Esmat MOHAMMADINASAB
doaj   +1 more source

Design and analysis strategies for robust microbiome ageing research

FEBS Letters, EarlyView.
The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik, İsmail Güderer, Yi Wang, Tayyaba Alvi, Prasoon Pandey, Handan Melike Dönertaş   +5 more
wiley   +1 more source

Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations.

PLoS ONE
In this work, chiral molecular descriptors were defined using 2 distinct approaches: (1) scalar triple products of vectorial molecular properties, and (2) descriptors that attempt to quantify the amount of twist in the overall molecular shape.
Jordy Peeters, Pieter De Gauquier, Fardine Ameli, Yvan Vander Heyden, Debby Mangelings, Kenno Vanommeslaeghe   +5 more
doaj   +1 more source

Predicting affinity and potency of new psychoactive substances at cannabinoid 1 receptor with explainable artificial intelligence

Frontiers in Pharmacology
Introduction Binding affinity and functional potency are two distinct but pharmacologically related properties in ligand-receptor interactions. The molecular features influencing these two endpoints may differ, reflecting distinct physicochemical and ...
Verena Schöning, Gaia Alluisetti, Gaia Alluisetti, Katharina Elisabeth Grafinger, Daniel Pasin, Christophe P. Stove, Henrik Gréen, Henrik Gréen, Wolfgang Weinmann, Felix Hammann   +9 more
doaj   +1 more source

ABL kinase‐dependent phosphorylation of SH proteins promotes their direct interaction with CRK family SH2 domains

FEBS Letters, EarlyView.
CT10 regulator of kinase (CRK) and CRK‐Like (CRKL) are signaling adaptors driving cell adhesion, motility, differentiation, and proliferation. SH2‐domain containing (SH) proteins are enriched in YXXP motifs which when phosphorylated create preferred binding sites for CRK family SH2 domains.
Phoebe M. Cousens, Brendan W. Chandler, Anna M. Schmoker, Jaye L. Weinert, Charlotte A. Kearns, Warren T. Yacawych, Amila Šemić, Alicia M. Ebert, Bryan A. Ballif   +8 more
wiley   +1 more source

Characterisation of Gas-Chromatographic Poly(Siloxane) Stationary Phases by Theoretical Molecular Descriptors and Prediction of McReynolds Constants

, 2019
Retention in gas–liquid chromatography is mainly governed by the extent of intermolecular interactions between the solute and the stationary phase.
Angelo A. D’Archivio, Andrea Giannitto
core   +1 more source

molecular descriptor

Citation: 'molecular descriptor' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.12683 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms ...
openaire   +1 more source

Reconstructing enzyme evolution by protein engineering

FEBS Letters, EarlyView.
Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler, Markus R. Busch, Reinhard Sterner   +2 more
wiley   +1 more source