Publications

2000
[40] B. Braunheim and Schwartz, S. D., “

Neural network methods for identification and optimization of quantum mechanical features needed for bioactivity

”, J. Theor. Biol., vol. 26, pp. 27, 2000. jtb_206_27_2000.pdf
[37] B. Braunheim, Bagdassarian, C., Schramm, V. L., and Schwartz, S. D., “

Quantun neural netowrks can predict binding free energy for enzymatic inhibitors

”, Int. J. Quant. Chem., vol. 78, pp. 195, 2000. intjqchem_78_195_2000.pdf
1999
[34] B. Braunheim and Schwartz, S. D., “

Computational methods for transition state and inhibitor recognition

”, Methods in Enzymology, vol. 308, pp. 398, 1999. methenzym_308_398_1999.pdf
[33] B. Braunheim, Miles, R., Schramm, V., and Schwartz, S. D., “

Prediction of inhibitor binding free energies by quantum neural networks: nucleoside analogues binding to trypanosomal nucleoside hydrolase

”, Biochemistry, vol. 38, pp. 16076, 1999. biochem_38_16076_1999.pdf
1996
[23] V. Schramm, Horenstein, B., Bagdassarian, C., Schwartz, S. D., and Berti, P., “

Enzymatic transition states and inhibitor design from principles of classical and quantum chemistry

”, Int. J. Quant. Chem., vol. 60, pp. 1805, 1996. intjqchem_60_1805_1996.pdf
[21] C. Bagdassarian, Schramm, V. L., and Schwartz, S. D., “

Molecular electrostatic potential analysis for enzymatic substrates, competitive inhibitors, and transition state inhibitors

”, J. Am. Chem. Soc., vol. 118, pp. 8825, 1996. jacs_118_8825_1996.pdf
[19] C. Bagdassarian, Braunheim, B., Schramm, V., and Schwartz, S. D., “

Quantitative measures of molecular similarity: methods to analyze transition state analogues for enzymatic reactions

”, Int. J. Quant. Chem., vol. 60, pp. 1797, 1996. intjqchem_60_1797_1996.pdf