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Marilyn B. Kroeger Smith

Department of Chemistry
McDaniel College
Westminster, MD 21157

Phone: (410) 857-2496
E-mail: msmith@mcdaniel.edu,
or kroeger@ncifcrf.gov

Lecturer. Ph.D., University of Nebraska, Lincoln

Research interests:
Mechanism of action of cancer chemotherapeutic agents and anti-AIDS drugs; drug resistance

Grants:

$28,200 (9/00-8/02) - Petroleum Reserch Fund "Computational Approaches to Modeling Guest-Host Interactions," PRF#-35907-B4

$55,500 (1/00-12/02) - NSI-CCLI, "Incorporation of Instrumentation into an Innovative Introductory Chemistry Laboratory Curriculum," DUE-9952313

Selected publications:

• Kroeger Smith, M.; Hose, B.M.*; Hawkins,A.*; Lipchock, J.*; Farnsworth, D.W., Rizzo,R.C.; Tirado-Rives, Arnold, E., Zhang, W., Hughes, S.H., Jorgensen, W.L.; Farnsworth, D. W.; Michejda, C.J.; Smith, R.H., Jr. Molecular modeling calculations of HIV-1 reverse transcriptase nonnucleoside inhibitors: correlation of binding energy with biological activity for novel 2-aryl-substituted benzimidazole analogs, J. Med. Chem., 2003,46, 1940-1947.
• Rizzo, R.C., Blagovic, M.U., Wang, D.-P., Watkins, E.K., Smith, M.B.K.K, Smith, R.H., Jr., Tirado-Rives, J., Jorgensen, W.L. Prediction of Activity for Non-nucleoside Inhibitors with HIV Reverse Transcriptase Based on Monte Carlo Simulations. J. Med. Chem. 2002, 45, 2970-2987.
• Kroeger Smith, M.B., Lamb, M.L., Tirado-Rives, J., Jorgensen, W.L., Michejda, C.J., Ruby, S.K.*, Smith, R.H., Jr. Monte Carlo calculations on HIV-1 reverse transcriptase complexed with the nonnucleoside inhibitor 8-Cl TIBO: Contribution of the L100I and Y181C variants to protein stability and biological activity. Prot. Eng. 2000, 13, 413-421.
• M.B. Kroeger Smith, M.L. Lamb, J. Tirado-Rives, W.L. Jorgensen, C.J. Michejda, S.K. Ruby*, and R.H. Smith, Jr. Monte Carlo calculations on HIV-1 reverse transcriptase complexed with the nonnucleoside inhibitor 8-Cl TIBO: Contribution of the L100I and Y181C variants to protein stability and biological activity. Submitted to Protein Engineering, 1999.
• R.H. Smith, Jr., W.L. Jorgensen, J. Tirado-Rives, M.L. Lamb, P.A.J. Janssen, C.J. Michejda, and M.B. Kroeger Smith. Prediction of binding affinities for TIBO inhibitors of HIV-1 reverse transcriptase using Monte Carlo simulations in a linear response method. J. Med. Chem., 41 (26), 5272-5276, 1998.
• M.B. Kroeger Smith, C.J. Michejda, S.H. Hughes, P.L. Boyer, E. Arnold, K. Das, P.A.J. Janssen, K. Andries, R.W. Buckheit, Jr., and R.H. Smith, Jr. Molecular modeling of HIV-1 reverse transcriptase drug-resistant mutant strains: Implications for the mechanism of polymerase action. Protein Engineering, 10 (12), 1379-1383, 1997.
• M. B. Kroeger Smith, B.F. Schmidt, G. Czerwinski, L.A. Taneyhill*, A.M. Kline*, E.J. Snyder*, C.J. Michejda, R.H. Smith, Jr. Specificity of DNA alkylation by 1-(2-chloroethyl)-3-alkyl-3-acyltriazenes depends on the structure of the acyl group: Kinetic and product studies. Chem. Res. Toxicol., 9, 466-475, 1996.
• M.B. Kroeger Smith, L.A. Taneyhill*, C.J. Michejda, and R.H. Smith, Jr. Base sequence selectivity in the alkylation of DNA by 1,3-dialkyl-3-acyltriazenes. Chem. Res. Toxicol., 9, 341-348, 1996.
• M.B. Kroeger Smith, C.A. Rouzer, L.A. Taneyhill*, N.A. Smith*, S.H. Hughes, P.L. Boyer, P.A. J. Janssen, H. Moereels, L. Koymans, E. Arnold, J. Ding, K. Das, W. Zhang, C.J. Michejda, and R.H. Smith, Jr. Molecular modeling studies of HIV-1 reverse transcriptase nonnucleoside inhibitors: Total energy of complexation as a predictor of drug placement and activity. Protein Science, 4, 2203-2222, 1995.
  
  * undergraduate student

Copyright 1997 McDaniel College, Westminster, MD 21157
Equal Opportunity Statement
This page last modified 7/03 by McDanile chemistry department