The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine
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The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine. / Gordon, Keith C; McGoverin, Cushla M; Strachan, Clare J; Rades, Thomas.
In: Journal of Pharmacy and Pharmacology, Vol. 59, No. 2, 2007, p. 271-7.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - The use of quantum chemistry in pharmaceutical research as illustrated by case studies of indometacin and carbamazepine
AU - Gordon, Keith C
AU - McGoverin, Cushla M
AU - Strachan, Clare J
AU - Rades, Thomas
PY - 2007
Y1 - 2007
N2 - A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed. The use of calculated structures and molecular electrostatic potentials in developing quantitative structure-activity relationships is discussed along with the use of computation chemistry to predict spectroscopic properties.
AB - A number of case studies that illustrate how quantum chemistry may be used in studying pharmaceutical systems are reviewed. A brief introduction to quantum methods is provided and the use of these methods in understanding the structure and properties of indometacin and carbamazepine is discussed. The use of calculated structures and molecular electrostatic potentials in developing quantitative structure-activity relationships is discussed along with the use of computation chemistry to predict spectroscopic properties.
KW - Binding Sites
KW - Carbamazepine
KW - Indomethacin
KW - Molecular Structure
KW - Quantum Theory
KW - Spectrophotometry, Infrared
KW - Spectrum Analysis, Raman
KW - Technology, Pharmaceutical
U2 - 10.1211/jpp.59.2.0013
DO - 10.1211/jpp.59.2.0013
M3 - Journal article
C2 - 17270080
VL - 59
SP - 271
EP - 277
JO - Journal of Pharmacy and Pharmacology
JF - Journal of Pharmacy and Pharmacology
SN - 0022-3573
IS - 2
ER -
ID: 40354461