Exploration of Reaction Pathways and Chemical Transformation Networks
, 2018 For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly.
Reiher, Markus +2 more
core +1 more source
The molecular basis of ligand interaction at free fatty acid receptor 4 (FFA4/GPR120) [PDF]
, 2014 The long-chain fatty acid receptor FFA4(previously GPR120) is receiving substantial interest as a novel target for the treatment of metabolic and inflammatory disease.
Hudson, Brian D. +3 more
core +1 more source
Neck linker docking is critical for Kinesin-1 force generation in cells but at a cost to motor speed and processivity. [PDF]
, 2019 Kinesin force generation involves ATP-induced docking of the neck linker (NL) along the motor core. However, the roles of the proposed steps of NL docking, cover-neck bundle (CNB) and asparagine latch (N-latch) formation, during force generation are ...
Budaitis, Breane G +8 more
core +1 more source
Mechanistic Insight into the Enzymatic Reduction of Truncated Hemoglobin N of Mycobacterium tuberculosis: role of the CD loop and pre-A Motif in electron cycling [PDF]
, 2014 Background: The HbN of Mycobacterium tuberculosis carries a potent nitric-oxide dioxygenase activity despite lacking a reductase domain. Results: The NADH-ferredoxin reductase system acts as an efficient partner for the reduction of HbN.
Bidon Chanal, Axel +12 more
core +2 more sources
Formation and structure of the ferryl [Fe=O] in-termediate in the non-haem iron halogenase SyrB2: classical and QM/MM modelling agree [PDF]
, 2017 To rationalise mechanistically the intriguing regio- and chemoselectivity patterns for different substrates of the non-haem iron/2-oxoglutarate dependent halogenase SyrB2, it is crucial to elucidate the structure of the pivotal [FeIV[double bond, length ...
Rugg, G., Senn, H.M.
core +1 more source
Uniciencia[Objective] Plasmodium vivax predominantly infects many people in numerous tropical areas, including Southeast Asia, the Western Pacific, the Americas, and the Eastern Mediterranean.
Muhammad Fikri Heikal +5 more
doaj +1 more source
All-atom simulations reveal how single point mutations promote serpin misfolding
, 2018 Protein misfolding is implicated in many diseases, including the serpinopathies. For the canonical inhibitory serpin {\alpha}1-antitrypsin (A1AT), mutations can result in protein deficiencies leading to lung disease, and misfolded mutants can accumulate ...
Beccara, Silvio a +7 more
core +1 more source
Current Issues in Molecular BiologyThe study aims to investigate the effects of curcumin on radiation/chemotherapy-induced oral mucositis (R/CIOM) and preliminarily explore its mechanism.
Zhi-Xing Chen +5 more
doaj +1 more source
, 2019 Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binders of
Cordone, Pierpaolo +7 more
core +2 more sources
Molecular docking and molecular dynamics study of 3-hydroxybutyrate with polymers for diabetic ketoacidosis-targeted molecularly imprinted polymers [PDF]
Journal of Pharmacy & Pharmacognosy ResearchContext: Molecularly imprinted polymers (MIPs) are promising materials with tailored binding sites that can selectively recognize and bind target molecules.
Aiyi Asnawi +4 more
doaj +1 more source