computational chemistry


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computational chemistry

[‚käm·pyə′tā·shən·əl ′kem·ə·strē]
(chemistry)
The use of calculations to predict molecular structure, properties, and reactions.
References in periodicals archive ?
1 the subject of the proceedings and the order is to select the contractor for the purchase and delivery of equipment for the laboratory of theoretical and computational chemistry (p66) in the form of: software for the calculation of quantum-chemical software for visualizing the results of quantum-chemical calculations, for one to two lots, within the project.
was hired as Senior Research Associate of Computational Chemistry, reporting to Dr.
is a computational chemist and Vice President of Marketing at Schrodinger, a computational chemistry application provider.
Computational chemistry is increasingly being used to model complex molecular systems to aid the development of new pharmaceuticals, chemicals, and materials.
Schrodinger is a technology leader in high-performance computational chemistry software.
His goal for the work was to provide a broad range of material, "from small molecule synthesis to polymer degradation, and from computational chemistry to highly detailed experimental work in the solid, liquid, and gaseous states.
Dr Susan Boyd, leading IOTA's computational chemistry, has worked in computational chemistry teams at Pfizer, Celltech and Scynexis and continues to consult for the pharmaceutical industry.
The project employs computational chemistry to analyze chemical interactions between a library of 35 million potential drug molecules and several protein targets on the smallpox virus in the search for an effective anti-viral drug to treat smallpox post-infection.
This is just the right time for the Nobel prize" for computational chemistry, he says.
This 25th volume of the series retains its pedagogical emphasis, highlighting the diversity of computational chemistry and providing non-computational chemists tools for understanding it.
Scientists at the Merck Frosst Centre for Therapeutic Research use computational chemistry methods to speed up the process of producing compounds with desirable properties.

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