Main

Fields of interest:  

Qantitative structure-activity and structure-property relationships

Machine learning

Physical organic chemistry

Quantum chemistry

Computer science

Mathematics

Recent publications:

Fraczkiewicz, R.; Zhuang, D.; Zhang, J.; Miller, D.; Woltosz, W.S. and Bolger, M.B. (2009):
“Busting the Black Box Myth: Designing Out Unwanted ADMET Properties with Machine Learning Approaches.”
CICSJ Bulletin 27(4): 96-102.

Fraczkiewicz, R. (2006):
“In Silico Prediction of Ionization.”
in Comprehensive Medicinal Chemistry II. Eds. B. Testa and H. van de Waterbeemd; Vol. 5, pp. 603-26. Oxford, UK: Elsevier.

Bolger, M.B.; Agoram, B.; Fraczkiewicz, R. and Steere, B. (2003):
“Drug Bioavailability. Estimation of Solubility, Permeability and Bioavailability.”
in Drug Bioavailability. Estimation of Solubility, Permeability and Bioavailability, for the Series Methods and Principles in Medicinal Chemistry. Ed. Han van de Waterbeemd; Wiley Publishers.

Bolger, M.B.; Gilman, T.M.; Fraczkiewicz, R.; Steere, B. and Woltosz, W. (2001):
"Predicting Drug Absorption by Computational Methods"
in Cell Culture Models of Biological Barriers: In-vitro Test Systems for Drug Absorption and Delivery. Eds. Lehr, C.M.; Saarbrücken, D.; Harwood Academic Publishers, U.K.

Fraczkiewicz, R. and Braun, W. (1998):
"Exact and Efficient Analytical Calculation of the Accessible Surface Areas and Their Gradients for Macromolecules"
J. Comp. Chem., 19, 319.

Wilkinson, E.C.; Dong, Y.; Zang, Y.; Fujii, H.; Fraczkiewicz, G.; Fraczkiewicz, R.; Czernuszewicz, R.S. and Que, L. Jr. (1997):
"The Raman Signature of the Fe2O2 'Diamond' Core"
J. Am. Chem. Soc., 120, 955-962.

Fraczkiewicz, R. and Czernuszewicz, R.S. (1997):
"RAMVIB: a New Flexible Normal Mode Analysis Software for Biological Spectroscopist"
J. Mol. Struct., 435, 109.

Andrew, C.R.; Fraczkiewicz, R.; Czernuszewicz, R.S.; Lappalainen, P.; Saraste, M. and Sanders-Loehr, J. (1996):
"Identification and Description of Copper-Thiolate Vibrations in the Dinuclear CuA Site of Cytochrome c Oxidase"
J. Am. Chem. Soc., 118, 10436.

Czernuszewicz, R.S.; Fraczkiewicz, G.; Fraczkiewicz, R.; Dave, B.C. and Germanas, J.P. (1995):
"Ground and Excited State Dynamics of Blue Cu Active Site from Resonance Raman Spectroscopy of Azurin" in Spectroscopy of Biological Molecules, Ed. Merlin, J.C.; Kluwer Academic Publishers, Dordrecht; The Netherlands, p 273.

Ling, J.; Nestor, L.P.; Czernuszewicz, R.S.; Spiro, T.G.; Fraczkiewicz, R.; Sharma, K.D.; Loehr, T.M.; Sanders-Loehr, J. (1994):
"Common Oxygen Binding Site in Hemocyanins from Arthropods and Mollusks. Evidence from Raman Spectroscopy and Normal Coordinate Analysis."
J. Am. Chem. Soc., 116, 7682.