Garland R. Marshall, Ph.D.

Biochemistry and Molecular Biophysics
Center for Computational Biology
Biomedical Engineering

Biochemistry, Biophysics, and Structural Biology Program
Computational and Systems Biology Program

  • 314-362-6039

  • 314-303-0592

  • 1038

  • 2617 Cancer Research, Department of Biochemistry & Molecular Biophysics



  • computational biology, molecular modeling, protein structure, ErbB receptors in oncology, GPCR/G-protein, signal transduction

  • Molecular recognition is the key to drug design and the bioactive conformation.

Research Abstract:

Our major focus is molecular recognition, which is the basis of intermolecular interactions and specificity seen in drug-receptor, hormone-receptor, antigen-antibody and substrate-enzyme systems. A variety of techniques are used to investigate these phenomena including: quantum chemistry, molecular mechanics, conformational analysis, molecular modeling and computer graphics for providing a theoretical basis of interaction; chemical synthesis including protein expression ligation for probing interactions; spectroscopy (NMR, EPR and FRET) for validating theoretical and experimental approaches; and bioassay for quantifying receptor interactions and assessing metabolism. Current focus is dynamic acetylation that controls gene expression - therapeutic targets - reversal of HIV latency and antimalarials.

Selected Publications:

Wang, Q., Rosa, B., Nare, B., Powell, K., Mai, A., Marshall, G. R., and Mitreva, M. (2015) Targeting Lysine Deacetylases (KDACs) in Parasites PLoS Neglected Tropical Diseases, in press.

Reddy, N. D., Ballante, F., Chuang, T., Pirolli, A., Marrocco, B., and Marshall, G. R. (2015) Design and Synthesis of Simplified Largazole Analogs as Isoform-Selective Human Lysine Deacetylase Inhibitors, J. Med. Chem. submitted.

Kyei, G. B., Niu, A., Ramani, R., Marshall, G. R., and Ratner, L. (2015) Largazoles are isoform-specific lysine deacetylase inhibitors that potently reactivate HIV from latency, J Clin Invest, submitted.

Kuster, D. J., Liu, C., Fang, Z., Ponder, J. W., and Marshall, G. R. (2015) High-Resolution Crystal Structures of Protein Helices Reconciled with Three-Atom Centered Hydrogen Bonds and Multipole Electrostatics, PLoS One 10.

Liu, C., Ponder, J. W., and Marshall, G. R. (2014) Helix stability of oligoglycine, oligoalanine, and oligo-beta-alanine dodecamers reflected by hydrogen-bond persistence, Proteins 82, 3043-3061.

Marshall, G. R. (2013) Limiting assumptions in molecular modeling: electrostatics, J Comput Aided Mol Des 27, 107-114.

Zheng, X., C. Wu, J. W. Ponder & Marshall, G. R. (2012) Molecular Dynamics of beta-Hairpin Models of Epigenetic Recognition Motifs, J Am Chem Soc 134, 15970-15978.

Silvestri, L., F. Ballante, A. Mai, G. R. Marshall & R. Ragno. (2012). "Histone Deacetylase Inhibitors: Structure-Based Modeling and Isoform-Selectivity Prediction." J Chem Inform Model, 52(8): 2215-2235.

Ballante, F., I. Musmuca, G. R. Marshall & R. Ragno (2012). "Comprehensive Models of Wild-Type and Mutant HIV-1 Reverse Transciptases." J Comp-Aided Mol Design, 26(8): 9-7-919.

Marshall, G. R. (2012). "Limiting assumptions in structure-based design: binding entropy." J Comput Aided Mol Des 26(1): 3-8.

Last Updated: 8/19/2015 9:56:50 AM

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