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Gilles Klopman (February 24, 1933 – January 10, 2015) was the Charles F. Mabery Professor of Research in Chemistry, Oncology and Environmental Health Sciences Director of the Laboratory for Decision Support Methodologies at
{{DEFAULTSORT:Klopman, Gilles Theoretical chemists 21st-century American chemists 2015 deaths 1933 births
Case Western Reserve University
Case Western Reserve University (CWRU) is a private research university in Cleveland, Ohio. Case Western Reserve was established in 1967, when Western Reserve University, founded in 1826 and named for its location in the Connecticut Western Reser ...
in Cleveland, Ohio
Cleveland ( ), officially the City of Cleveland, is a city in the U.S. state of Ohio and the county seat of Cuyahoga County. Located in the northeastern part of the state, it is situated along the southern shore of Lake Erie, across the U.S. ...
, and Adjunct Professor of Environmental and Occupational Health, (University of Pittsburgh
The University of Pittsburgh (Pitt) is a public state-related research university in Pittsburgh, Pennsylvania. The university is composed of 17 undergraduate and graduate schools and colleges at its urban Pittsburgh campus, home to the universit ...
)
Dr. Klopman was educated in Belgium and the United States in theoretical chemistry
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface o ...
, physical organic chemistry
Physical organic chemistry, a term coined by Louis Hammett in 1940, refers to a discipline of organic chemistry that focuses on the relationship between chemical structures and reactivity, in particular, applying experimental tools of physical ch ...
(L. es Sc., University of Brussels (Belgium), 1956, Dr. es Sc., University of Brussels, 1960, Postdoctoral Fellow, University of Texas, 1965–66)
Structure-Activity Studies of Biologically Active Molecules
Professor Klopman’s work has involved the evaluation of chemical reactivity and includes experimental determination of reactivity indices and substituent constants to the development of reactivity theories . He has contributed significantly to the concept of charge and orbital controlled reactions where his work is widely used to explain the ambident selectivity of nucleophiles and links the linear free energy type correlations to more fundamental chemical concepts. In the field of quantum mechanics and computers he has designed and programmed the firstsemi-empirical method
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where ...
for the calculation of the properties of saturated molecules that later became known as MINDO
MINDO, or Modified Intermediate Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Intermediate Neglect of Differential Overlap ( ...
.
His work also encompasses problems of artificial intelligence and its general use to correlate biological data and he has been involved in developing software to represent and manipulate chemical data.
Lately his efforts have focused primarily on the determination of quantitative structure activity relationships in both carcinogenic and chemotherapeutic agents, consisting of developing computer simulations of the actions of drugs, seeking correlations between the chemical structure of the drugs and their activity in order to produce better antitumor agents.
His work has also helped to develop quantitative relationships between the nature and intensity of odors and their chemical structure for the perfume industry. (adapted from the CWRU website for the Dept of Chemistry listed below)
See also
Klopman-Salem equation In the theory of chemical reactivity, the Klopman-Salem equation describes the energetic change that occurs when two species approach each other in the course of a reaction and begin to interact, as their associated molecular orbitals begin to overl ...
External links
List of publication{{DEFAULTSORT:Klopman, Gilles Theoretical chemists 21st-century American chemists 2015 deaths 1933 births