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Marvin
Structural Characterization of Agonist Binding to Protease- Activated Receptor 2 through Mutagenesis and Computational Modeling
Protease-activated receptor 2 (PAR2) is a G-protein-coupled receptor that is activated by...
Conjugates of methylene blue with y-carboline derivatives as new multifunctional agents for the treatment of neurodegenerative diseases
We studied the inhibitory activity of methylene blue (MB) γ-carbolines (gC) conjugates (MB-gCs)...
Inhibition of Human Drug Transporter Activities by the Pyrethroid Pesticides Allethrin and Tetramethrin
Pyrethroids are widely-used chemical insecticides, to which humans are commonly exposed, and known...
Machine learning for the prediction of molecular dipole moments obtained by density functional theory
Machine learning (ML) algorithms were explored for the fast estimation of molecular dipole moments...
Human Recombinant VEGFR2D4 Biochemical Characterization to Investigate Novel Anti VEGFR2D4 Antibodies for Allosteric Targeting of VEGFR2
VEGF-A/VEGFR2 complex is the major signaling pathway involved in angiogenesis and the inhibition of...
Data Visualization, Regression, Applicability Domains and Inverse Analysis Based on Generative Topographic Mapping
This paper introduces two generative topographic mapping (GTM) methods that can be used for data...
Outlining migrainous through dihydroergotamine–serotonin receptor interactions using quantum biochemistry
Since the early days of migrainous research, serotonin receptors (5-HTR) have been considered a...
Synthesis of glyceryl glycosides related to A-type prymnesin toxins
A suite of glycosylated glycerol derivatives representing various fragments of the glycosylated...
Quantum chemistry reveals thermodynamic principles of redox biochemistry
Thermodynamics dictates the structure and function of metabolism. Redox reactions drive cellular...
On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition
St. John’s Wort (Hypericum perforatum L.) flowers are commonly used in ethnomedical preparations...
Antiparasitic activity of new gibbilimbol analogues and SAR analysis through efficiency and statistical methods
Chagas' disease and leishmaniasis are parasitic infections enrolled among the neglected tropical...
Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
We analyze small molecule ligand binding to ATAD2 bromodomain by molecular dynamics and protein...