Search results: molecular dynamics simulation

Enzymes and other biomolecules are often anchored onto solid materials so they can be reused, purified more easily, and made more stable, a strategy biotechnology has relied on since industrial-scale immobilized enzymes first appeared in chemical manufacturing in the mid-twentieth century. Immobilized enzymes today drive processes from food and pharmaceutical production to biosensors and medical […]

Progress in particle physics has traditionally been achieved by a symbiosis of experiments at the energy and intensity frontiers and model-building. This has led to the current situation of the Standard Model (SM) representing our best knowledge of particle physics, but which leaves a number of open questions to be resolved. These include the composition […]

Following the need for new and renewable sources of energy worldwide, fuel cells using electrocatalysts can be thought of as viable options. Catalyst materials modify and increase the rate of chemical reactions without itself undergoing any permanent change. An electrocatalyst is a catalyst that participates in electrochemical reactions and that functions at electrode surfaces or […]

Antimicrobial peptides (AMPs) are highly potent and broad-spectrum antibiotics, found as components of the innate immune system in almost all forms of life. AMPs are short proteins, tiny compared with conventional antibiotics but extraordinarily effective: they bind to and disrupt bacterial membranes, which quickly incapacitates or kills a cell. For decades, the picture many scientists […]

Cement is a fundamental material in modern construction, used in everything from buildings to bridges. One of its key components, tricalcium aluminate (C₃A), plays a crucial role in determining cement’s setting time and durability. A recent study has provided new insights into how C₃A behaves under heat, combining computer simulations with experimental data to deepen […]

In organic chemistry, π-stacking systems are supramolecular structures that arise due to the dispersion force, a type of intermolecular noncovalent interaction. They are a common occurrence in nature. The stabilized structure of DNA is a very prominent example of a π-stacking system, and so are the arrangement of amino acids in certain proteins. Interestingly, π-stacking […]

Nonlinear optics is concerned with the optical properties of matter subjected to intense electromagnetic fields. For nonlinearity to manifest itself, the external field should not be negligible compared to the internal fields of atoms and molecules of which the matter consists. Lasers are capable of generating external fields sufficiently intense for nonlinearity to occur. Actually […]

A cement is any of various substances used for bonding or setting to a hard material. A popular one, Portland cement, is a mixture of calcium silicates and aluminates made by heating limestone (CaCO3) with clay (that contains aluminosilicates) in a kiln. The product is then ground to a fine powder. When Portland cement is […]

Deoxyribonucleic acid (DNA) is the genetic material of most living organisms, being a major constituent of the chromosomes within the cell nucleus and playing a central role in the determination of hereditary characteristics by controlling protein synthesis in cells. DNA is, thus, a nucleic acid composed of two chains of nucleotides in which there is […]

Adsorption commonly is understood as the reversible binding of molecules and atoms from the gaseous or liquid phase on surfaces, mostly of highly porous adsorbent media. In chemisorption a single layer of molecules, atoms or ions is attached to the adsorbent surface by chemical bonds; in physisorption only van der Waals forces are involved. The […]