computational chemistry


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Computer-driven design of molecules, modelling and prediction of chemical structures likely to bind potential protein drug targets

computational chemistry

The use of mathematical formulas to simulate or study a variety of chemical characteristics, including a compound's electronic structure, geometry, potential energy, and kinetic rate constants.
See also: chemistry
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Bommisetty, AMRI expands its global medicinal and computational chemistry capabilities in India, complementing the existing capabilities in the U.
This scalability, combined with HP's industry-leading 64-bit PA-RISC(2) processor and more cache memory than any other servers, makes HP technical servers an ideal platform for computational chemistry research.
The AM1-BCC method is now being used by many computational chemistry groups in the wider scientific community.
In development since 1998, the LITHIUM portal delivers sophisticated computational chemistry and state-of-the-art molecular modeling and analysis tools to the desktop, empowering the chemist and biologist to make critical decisions that were traditionally processed exclusively by computational chemistry groups.
Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline.
With four computers, each containing eight 64-bit PA-8600 CPUs in one 19-inch rack, HP's N-Class server combines an affordable, yet powerful system meeting the demands of computational chemistry applications.
Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries.
The basics of theoretical and computational chemistry.
Just for thought--in chemistry itself, there is an extensive compartmentalization: organic chemistry, inorganic chemistry, analytical chemistry, bioorganic chemistry, bioinorganic chemistry, biochemistry, biological chemistry, medicinal chemistry, biophysical chemistry, computational chemistry, theoretical chemistry, quantum chemistry, polymer chemistry, physical chemistry, surface chemistry, material chemistry, chemical physics, environmental chemistry, green chemistry, catalytic chemistry, protein chemistry, chemical toxicology, applied chemistry, engineering chemistry, etc.
An important contribution to graduate education in computational chemistry was made this week by the Chemical Computing Group (CCG).
The book is addressed to later undergraduate, graduate, later Bachelor and Masters students taking a physical chemistry, a computational chemistry or a theoretical chemistry course and university teachers designing teaching labs at these courses.
The Canadian computational chemistry community has achieved international prominence and is poised to play an increasingly important role in all of the subdisciplines of chemistry.

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