Search
Search Results
-
The Design of Molecular Devices
In this chapter we use the work of Chaps. 4 – 6 that introduced...
-
On the Mechanism of Ionic-Cluster Excitation of Argon Levels in Molecular Gas Mixtures
In this paper, the features of the process of argon radiation mixed with molecular and atomic impurities in condensing supersonic jets are studied...
-
Two novel peptides derived from oat with inhibitory activity against dipeptidyl peptidase-IV: the related mechanism revealed by molecular docking and in vitro and in situ effects
In recent years, the dipeptidyl peptidase IV (DPP-IV) inhibitors, an antidiabetic drug extending the half-life of incretin, have attracted the...
-
Mechanism of thermochemical degradation of bacterial poly-3-hydroxybutyrate in solutions
Controlled thermal degradation of high-molecular-weight poly-3-hydroxybutyrate (PHB) was studied in dimethylformamide (DMF), bromoform,...
-
Performance and mechanism study of PESA-IA as a green oilfield scale inhibitor: experimental and molecular dynamics simulation
Modified polyepoxysuccinic acid (PESA-IA) was prepared by grafting itaconic acid (IA) on polyepoxysuccinic acid (PESA), which was applied to inhibit...
-
Dissociation mechanism of methane hydrate by CaCl2: an experimental and molecular dynamics study
AbstractThe formation of gas hydrate is a serious threat to the safe and effective completion of deepwater drilling and transportation operations,...
-
Molecular Containers: Design Approaches and Applications
The design and synthesis of molecular containers is playing an increasing role in the selective removal and detection of species within solution. The...
-
Analysis of the formation mechanism of polyion complexes of polysaccharides by molecular dynamics simulation with oligosaccharides
Polysaccharides have been extensively studied as biomaterials in various fields for their biocompatibility, biodegradability, and biological...
-
A small-molecule activation mechanism that directly opens the KCNQ2 channel
Pharmacological activation of voltage-gated ion channels by ligands serves as the basis for therapy and mainly involves a classic gating mechanism...
-
Revealing mechanical property–strengthening micro-mechanism of Ni/Ni3Al-based alloys by molecular dynamics simulation
AbstractIn this study, the Ni/Ni 3 Al-based alloys were proposed, and their microstructures were established. Uniaxial tension was performed based on...
-
Reaction Mechanism of Actin ATP Hydrolysis Studied by QM/MM Calculations
Actin fibers are an important part of the cytoskeleton, providing vital support for the plasma membrane. This function is driven by its ATPase (ATP:...
-
Molecular Mechanism of the Impact of Lipid Oxidation Products (2,4-Decadienal) on the Conformation of Grouper (Epinephelus coioides) Myofibrillar Proteins During Refrigeration and its Implications on the Overall Protein Flavor
2,4-Decadienal (2,4-Dec) is one of the main oxidation products produced during the lipid oxidation process of grouper. Therefore, this study employed...
-
Molecular Dynamics Modeling of the Crystal-Melt Interfaces and the Growth of Chain Folded Lamellae
The molecular mechanism of polymer crystallization is one of the most difficult problems and has defied innumerable efforts to understand the...
-
Modeling Reaction Mechanism of Cocaine Hydrolysis and Rational Drug Design for Therapeutic Treatment of Cocaine Abuse
Cocaine is a widely abused heterocyclic drug and there is no available anti-cocaine therapeutic. The disastrous medical and social consequences of...
-
Exploring the Synergistic Mechanism of AP2A2 Transcription Factor Inhibition via Molecular Modeling and Simulations as a Novel Computational Approach for Combating Breast Cancer: In Silico Interpretations
Studies have shown that transcription factor AP2A2 (activator protein-2 alpha-2) is involved in the expression of DLEC1, a tumor suppressor gene,...
-
Molecular mechanism of the anti-inflammatory and skin protective effects of Syzygium formosum in human skin keratinocytes
Irradiation injury, especially caused by UVB, of the skin is one of the critical reasons for skin inflammation and damage. The present study aimed to...
-
Efficient Silica-OSO3H (SSA)-Catalyzed One-Pot Multicomponent Synthesis of 1,2,4,5-Tetrasubstituted 1H-Imidazoles: Molecular Docking, Antibacterial Activity, and Plausible Mechanism
AbstractA series of polysubstituted imidazoles were synthesized in good yields by employing stable and active silica-OSO 3 H catalyst via a one-pot...
-
Thermotolerance improvement of engineered Saccharomyces cerevisiae ERG5 Delta ERG4 Delta ERG3 Delta, molecular mechanism, and its application in corn ethanol production
BackgroundThe thermotolerant yeast is beneficial in terms of efficiency improvement of processes and reduction of costs, while Saccharomyces...
-
Investigation of molecular details of a bacterial cationic amino acid transporter (GkApcT) during arginine transportation using molecular dynamics simulation and umbrella sampling techniques
ContextCationic amino acid transporters (CATs) facilitate arginine transport across membranes and maintain its levels in various tissues and organs,...
-
Molecular Descriptors in QSPR/QSAR Modeling
Molecular descriptorsMolecular descriptors are mathematical representation of a molecule obtained by a well-specified algorithm applied to a defined...