Molecular Kinetics And Dynamics Articles & Analysis
24 articles found
RNCs are made and purified in labs to study the dynamics, biochemistry, folding, and interactions that the ribosome and proteins undergoing synthesis. ...
The development of new and effective drugs is a complex and multifaceted process that requires the collaboration of scientists from diverse fields, including chemistry, biology, and computational modeling. At the heart of this endeavor lies the art of drug design - the strategic and methodical approach to creating molecules that can effectively target and modulate biological pathways to treat ...
As professional biologists, we are enthralled by the intricate dance of life's catalysts - enzymes. These remarkable protein molecules are the unsung heroes of the biological world, orchestrating the myriad chemical reactions that sustain and power the living organisms around us. To truly understand the structural and functional intricacies of these vital biomolecules, we turn to the powerful ...
For a long time, the research and development of each new drug has faced the challenges of high cost and long cycle. In response to these challenges, major pharmaceutical companies have shifted from targeting common diseases to developing drugs for specific diseases. At the same time, these companies are constantly looking for new technologies for new drug development, such as high-throughput ...
Molecular dynamics simulation is a powerful and widely employed computational method that investigates the motion and interactions of molecules under different conditions, revealing the structure, dynamics, and physical-chemical properties of molecules. This article aims to delve into the fundamental principles, applications, and key techniques of molecular dynamics simulation, providing you with ...
Previous studies have shown that the level of O-GlcNAc glycosylation is abnormally increased in PDAC. However, the molecular mechanism by which O-GlcNAc glycosylation regulates the occurrence and development of PDAC remains unclear. ...
Due to the high sensitivity, flexibility, selectivity, and environmental stability, fluorescent techniques are broadly applied in biological research. Peptides provide unique possibilities for the development of efficient and selective fluorescent sensors because of their modular nature, synthetic accessibility, and biomolecular recognition potential. Accordingly, labeling peptides with ...
These proteins belonging to the HAT family are essential for life because they transport amino acids to the cell membrane. Although members of the family are nearly identical, they selectively transport certain amino acids. This specificity determines their involvement in specific functions, such as cell growth or neuronal function, and consequently in related diseases, such as cancer or ...
Abstract Site Identification by Ligand Competitive Saturation (SILCS) is a molecular simulation approach that uses diverse small solutes in aqueous solution to obtain functional group affinity patterns of a protein or other macromolecule. This involves employing a combined Grand Canonical Monte Carlo (GCMC)-molecular dynamics (MD) method to sample the full 3D space of the protein, including ...
Sustainability is becoming more important for all industries, sectors, and organisations. Sustainable health systems are even more critical as they play a crucial role in achieving societal health and welfare. The World Health Organization (WHO) defines an environmentally sustainable health system as one that improves, maintains, or restores health while minimising the negative impact on the ...
How to keep the drug active and give full play to its therapeutic effect has always been the primary problem to be solved by researchers in the field of pharmacy. It is a very complex process from drug administration to the generation of drug efficacy. Scientists have divided this process into three phases: Pharmaceutical phase, pharmacokinetic phase and pharmacodynamic phase. Only by ensuring ...
Introduction The atoms in biomolecules are always in constant motion, and the functions of molecules and the interactions between them are closely related to the dynamics of the molecules involved. In other words, to understand the working mechanism of proteins or other biomolecules, molecular biologists must first be able to clearly know the movement patterns of these biomolecules, and can ...
Because of the significance of the interfacial phenomenon, this study examines the nanojet ejection systems with various interfacial wettabilities. A modified Lennard–Jones potential function was used to simulate the various solid–liquid interfacials from strongly hydrophilic to strongly hydrophobic. The properties distributions with various hydrophilic/hydrophobic interfaces are shown and ...
Dichlorodiphenyl‐trichloroethane (DDT) is ubiquitous in the environment, and the exposure to DDT and its related pesticides has long been linked to endocrine disruption. The mechanism of endocrine disruption toward targeted receptors, however, remains unclear. Probing the molecular recognition of DDT analogs by targeted receptors at the atomic level is critical for deciphering this mechanism. ...
Carbon nanotube (CNT) is promising to revolutionise several fields in material science and is a major component of nanotechnology. In this study, molecular dynamics simulation is used to investigate the elastic properties of single–walled carbon nanotubes. Comprehensive numerical calculations are carried out for different armchair and zigzag carbon nanotubes with various geometric ...
In recent years, polymer/carbon nanotube composites have attracted a lot of attention because the polymer properties are significantly improved. In this work, the mechanical properties, namely Young's modulus, bulk modulus, shear modulus and compressibility of single–walled carbon nanotube (SWCNT) reinforced polyethylene (PE) composite had been investigated by molecular dynamics (MD) ...
Hertz indentation has been simulated using the controlled molecular dynamics proposed by the authors. The result of the simulation shows that a defect, which may develop into a ring crack, can be initiated during indentation even in monocrystalline silicon with no preexisting defect. The defect initiation occurs just outside the outer periphery of the contact surface between silicon and a diamond ...
Implant materials composed of hard and soft phases (composite materials) have shown much promise for total bone replacement. Interfacial interactions between the components in these composite biomaterials affect the overall mechanical response. Here, the role of interfacial interactions on the load deformation behaviour of soft phase (polymer) have been analysed using constant velocity Steered ...
Nanoparticles are becoming increasingly important in many areas of nanotechnology. Here we use classical molecular dynamics simulations to investigate the competition between surface and volumetric effects in metal nanoparticles. In particular, we review work on the melting of isolated nanoparticles, solid-solid transitions in nanoparticles and the deposition of nanoparticles on substrates. In ...
Understanding the interfacial interactions and structure is important to better design and manufacturing of nanoparticle-filled polymer nanocomposites. This paper presents our recent molecular dynamic studies on organically modified clays and polymer nanocomposites, including the swelling of clay minerals, molecular structure and dynamics in clay gallery, and interfacial interactions of ...