computational chemistry, physics, biology, drug design, and materials science
This category includes articles on computational chemistry, biology, and physics.
In a nutshell, in silico means “using computer simulations and models to research complicated biological, chemical, and physical systems.” In silico methods are employed in a variety of fields, such as drug design, environmental research, and chemical processes. They offer a low-cost and versatile tool for studying and comprehending complex systems, ranging from individual molecules …
If you are interested in learning computational chemistry, you cannot ignore the Hartree-Fock theory. Although researchers rarely use the Hartree Fock method directly in their studies nowadays, it is the cornerstone for almost all electronic structure methods. The Hartree Fock method is the practical approach to solving quantum mechanics problems, and when it comes to …
Molecular Dynamics (MD) simulation is one of the most effective computational tools and has numerous applications in physics, chemistry, biochemistry, and materials science. However, the proper employing of MD without understanding its theoretical backgrounds is arduous, if not impossible. This article explains some of the most essential molecular dynamics simulation concepts in a nutshell and …
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