Dynamics And Molecular 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. ...
This method leverages the use of small, low-molecular-weight fragments that can bind to specific target proteins. By screening libraries of these fragments, researchers can identify key structural motifs that can be combined and elaborated upon to develop more potent and selective drug candidates. ...
To truly understand the structural and functional intricacies of these vital biomolecules, we turn to the powerful tool of enzyme molecular dynamics simulation. Molecular dynamics simulation is a computational technique that allows us to model the motion and interactions of molecules over time and space. ...
Since the 1990s, computer methods such as homology modeling, molecular docking, quantitative structure-activity relationship and molecular dynamics simulation have been used for drug development. ...
The Fundamentals of Molecular Dynamics Simulation Molecular dynamics simulation relies on the principles of classical mechanics and quantum mechanics to compute and simulate the trajectories and interactions of molecules. ...
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. ...
Since FRET efficiency is partly based on the distance between a donor and acceptor molecule, this technique is commonly used for studying enzyme efficiency, protein-protein interactions, or other molecular dynamics. Three strategies are regularly applied to produce fluorescent labeled peptides. ...
“The combination of the structural resolution of cryo-electron microscopy with molecular dynamics calculations and functional studies provides an experimental platform with great potential that allows us to unravel the function of amino acid transporters. In this case, we used this technique to identify the molecular mechanisms that lead ...
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 ...
Temperature sensitivity, the medical cold chain, and emissions Temperature plays a crucial role in molecular dynamics as it can affect the stability of many compounds. The higher the temperature, the more the thermal energy can increase the chances of chemical compositions breaking and more stable ones forming. ...
By using pharmacophore model construction and other technologies, scientists can introduce different functional groups into drugs to change the molecular structure, so as to learn about the binding of drugs with receptors and drug efficacy. ...
Since it is difficult for molecular biologists to directly observe the motion of a single atom and perturb its motion in a desired way, molecular dynamics simulation has come into being. ...
Results that illustrate various features are presented to aid in the comprehension of the nanojet systems.Keywords: simulation, molecular dynamics, nanojet ejection, interfacial wettabilities, hydrophobic interfaces, hydrophilic interfaces, nano–ejection systems, ...
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. Molecular dynamics (MD) simulations were applied to probe the molecular recognition process of DDT and ...
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. ...
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) simulation. The results showed that SWCNT can significantly improve the elastic property of SWCNT reinforced PE ...
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 ...
Here, the role of interfacial interactions on the load deformation behaviour of soft phase (polymer) have been analysed using constant velocity Steered Molecular Dynamics (v-SMD). From v-SMD simulations, it has been observed that the stiffness of polymers changes significantly when these polymers interact with the hydroxyapatite (HAP) surface. ...
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. ...
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 polyurethane nanocomposites. ...