Garland Marshall, Ph.D.


Biochemistry and Molecular Biophysics

Graduate Programs (DBBS)
Publications (PubMed / NIH)

Office: 2617 Cancer Research Building
Phone: 314-362-0261


Major focus is molecular recognition – the basis of intermolecular interactions and specificity seen in drug and hormone receptors, antigen-antibody and substrate-enzyme systems.


  • Albert B.J., Niu A., Ramani R., Marshall G.R., Wender P.A., Williams R.M., Ratner L., Barnes A.B., and Kyei G.B.
    Combinations of isoform-targeted histone deacetylase inhibitors and bryostatin analogues display remarkable potency to activate latent HIV without global T-cell activation.
    Sci Rep. 7(1):7456. (2017) (Abstract)

  • Ballante F., Reddy D.R., Zhou N.J., and Marshall G.R.
    Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy.
    Bioorg Med Chem. 25(7):2105-2132. doi: 10.1016/j.bmc.2017.02.020. (2017) (Abstract)

  • Istvan E.S., Mallari J.P., Corey V.C., Dharia N.V., Marshall G.R., Winzeler E.A., and Goldberg D.E.
    Esterase mutation is a mechanism of resistance to antimalarial compounds.
    Nat Commun. (2017) (Abstract)

  • Reddy D.R., Ballante F., Zhou N.J., and Marshall G.R.
    Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.
    Eur J Med Chem. (2016) (Abstract)

  • Reddy, D.N., Ballante, F., Chuang, T., Pirolli, A., Marrocco, B. and Marshall, G.R.
    Design and Synthesis of Simplified Largazole Analogues as Isoform-Selective Human Lysine Deacetylase Inhibitors.
    J Med Chem 59:1613-1633 (2016). (Abstract)

  • Ballante, F. and Marshall, G.R.
    An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design.
    J Chem Inf Model. 56:54-72 (2016). (Abstract)

  • Wang, Q., Rosa, B.A., Nare, B., Powell, K., Valente, S., Rotili, D., Mai, A., Marshall, G.R. and Mitreva, M.
    Targeting Lysine Deacetylases (KDACs) in Parasites.
    PLoS Negl Trop Dis. 9:e0004026 (2015). (Abstract)

  • Kuster, D.J., Liu, C., Ponder, J.W., Marshall, G.R.
    High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.
    PLoS One 10:e0123146 (2015). (Abstract)

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

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

  • Zheng, X., Wu, C., Ponder, J.W. and Marshall, G.R. Molecular dynamics of highly stabilized beta-hairpin models of epigenetic recognition motifs. J Am Chem Soc 134:15970-15978 (2012). [Abstract]
  • Ballante, F., Musmuca, I., Marshall, G.R. and Ragno, R. Comprehensive model of wild-type and mutant HIV-1 reverse transciptases. J Comput Aided Mol Des. 26:907-919 (2012). [Abstract]
  • Silvestri, L., Ballante, F., Mai, A., Marshall, G.R. and Ragno, R. Histone deacetylase inhibitors: Structure-based modeling and isoform-selectivity prediction.. J Chem Inf Model 27:2215-2235 (2012). [Abstract]
  • Tang, Y.T., Gao, R., Havranek, J.J., Groisman, E.A., Stock, A.M. and Marshall, G.R. Inhibition of bacterial virulence: Drug-like molecules targeting the Salmonella enterica PhoP response regulator. Chem Biol Drug Des. 79:1007-1017 (2012). [Abstract]
  • Marshall, G.R. Limiting assumptions in structure-based design: Binding Entropy. J Comput Aided Mol Des. 26:3-8 (2012). [Abstract]
  • Nikiforovich, G.V., Taylor, C.M., Marshall, G.R. and Baranski, T.J. Difference between restoringa nd predicting 3D structures of the loops in G-protein-coupled receptors by molecular modeling. Proc Natl Acad Sci USA 108:E341 (2011). [Abstract]
  • Wildman, S.A., Zheng, X., Sept, D., Auletta, J.T., Rosenberry, T.L. and Marshall, G.R. Drug-like leads for steric discrimination between substrate and inhibitors of human acetylcholinesterase. Chem Biol Drug Des. 78:82-89 (2011). [Abstract]
  • Tang, Y.T. and Marshall, G.R. Virtual screening for lead discovery. Methods Mol Biol. 716:1-22 (2011). [Abstract]
  • Tang, Y.T. and Marshall, G.R. PHOENIX: A scoring function for affinity prediction derived using high-resolution crystal structures and calorimetry measurements. J Chem Inf Model 79:787-802 (2011). [Abstract]
  • Feng, J.A. and Marshall, G.R. SKATE: A docking program that decouples systematic sampling from scoring. J Comp Chem 31:2540-2554 (2010). [Abstract]
  • Van Eps, N., Anderson, L.L., Kisselev, O.G., Baranski, T.J., Hubbell, W.L. and Marshall, G.R. Electron paramagnetic resonance studies of functionally active, nitroxide spin-labeled peptide analogues of the C-terminus of a G-protein alpha subunit. Biochemistry 49:6877-6886 (2010). [Abstract]
  • Bourne, G.T., Kuster, D.J. and Marshall, G.R. Synthesis of the phenylpyridal scaffold as a helical peptide mimetic. Chemistry 16:8439-8445 (2010). [Abstract]
  • Yang, R.Y., Yang, K.S.,Pike, L.J. and Marshall, G.R. Targeting the dimerization of epidermal growth factor receptors with small-molecule inhibitors. Chem Biol Drug Des 76:1-9 (2010). [Abstract]
  • Nikiforovich, G.V., Taylor, C.M., Marshall, G.R. and Baranski, T.J. Modeling the possible conformations of the extracellular loops in G-protein-coupled receptors. Proteins 78:271-285 (2010). [Abstract]
  • Taylor, C.M., Rockweiler, N.B., Liu, C., Rikimaru, L., Tunemalm, A.K., Kisselev, O.G. and Marshall, G.R. Using ligand-based virtual screening to allosterically stabalize the activated state of a GPCR. Chem biol Drug Des 75:325-332 (2010). [Abstract]