Computational chemistry

Organic ring compounds

Need-to-know basis

Computer-aided drug design is important for new drug research. It is based on computational chemistry and is a method of designing and optimizing lead compounds through computer simulation, calculation and budgeting of the relationship between drugs and receptor biomacromolecules. Computer-aided drug design generally includes active site analysis, database search, and new drug design.

Introduction to Computational Chemistry 10/1/2007 Outline Introduction Methods in Computational Chemistry Ab Initio Semi-Empirical Density Functional Theory New Developments (QM/MM) Hands-on Exercises After a brief introduction of what computational chemistry is about, we will focus today on one of the three major pieces of computational chemistry methods, namely approaches based on solving time-independent Schroedinger equation. Three major directions, ab initio, semi-empirical, and density…

Photo about Chemical engineer working with analysis software on laptop in the research laboratory / research scientist using computer chemistry lab. Image of flask, innovation, biotechnology - 79935198

Physicists at RIKEN, a Japanese scientific research institute, recently found a way to show how extremely small amounts of heat can be manipulated to control magnetic whirlpools, otherwise known as skyrmions. This could be a stepping stone to creating more energy-efficient forms of computing. Skyrmions, which are information-carriers, develop when the magnetic flux of atoms move into specific patterns inside a material. Under some conditions, they organize into what’s called a skyrmion…

Essentials Of Computational Chemistry: Theories And Models

In May 1972 in a uranium enrichment plant in France, scientists examining ore from a mine in Gabon, West Africa, discovered that a natural nuclear reactor had spontaneously manifested in that region in the Earth’s primordial past, churning out approximately 100 Kw worth of energy continuously for a few hundred thousand years about 1.7 billion years ago. In order to [...]

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