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First-Principles Quantum Chemistry in the Life Sciences

Tanja van Mourik
Philosophical Transactions: Mathematical, Physical and Engineering Sciences
Vol. 362, No. 1825, Triennial Issue: Chemistry and Life Science (Dec. 15, 2004), pp. 2653-2670
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/4142317
Page Count: 18
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First-Principles Quantum Chemistry in the Life Sciences
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Abstract

The area of computational quantum chemistry, which applies the principles of quantum mechanics to molecular and condensed systems, has developed drastically over the last decades, due to both increased computer power and the efficient implementation of quantum chemical methods in readily available computer programs. Because of this, accurate computational techniques can now be applied to much larger systems than before, bringing the area of biochemistry within the scope of electronic-structure quantum chemical methods. The rapid pace of progress of quantum chemistry makes it a very exciting research field; calculations that are too computationally expensive today may be feasible in a few months' time! This article reviews the current application of 'first-principles' quantum chemistry in biochemical and life sciences research, and discusses its future potential. The current capability of first-principles quantum chemistry is illustrated in a brief examination of computational studies on neurotransmitters, helical peptides, and DNA complexes.

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