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.

Select Publications

Reddy D.N., Singh S., Ho C.M.W., Patel J., Schlesinger P., Rodgers S., Doctor A., & Marshall G.R. (2018). “Design, synthesis, and biological evaluation of stable β6.3-Helices: Discovery of non-hemolytic antibacterial peptides.” Eur J Med Chem. 2018 Feb 20;149:193-210. doi: 10.1016/j.ejmech.2018.02.057. (Abstract)

Albert B.J., Niu A., Ramani R., Marshall G.R., Wender P.A., Williams R.M., Ratner L., Barnes A.B., & Kyei G.B. (2017), “Combinations of isoform-targeted histone deacetylase inhibitors and bryostatin analogues display remarkable potency to activate latent HIV without global T-cell activation.” Sci Rep. 2017 Aug 7;7(1):7456. doi: 10.1038/s41598-017-07814-4. (Abstract)

Ballante F., Reddy D.R., Zhou N.J., and Marshall G.R. (2017) “Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy.” Bioorg Med Chem. 2017 Apr 1;25(7):2105-2132. doi: 10.1016/j.bmc.2017.02.020. Epub 2017 Feb 13. (Abstract)

Istvan E.S., Mallari J.P., Corey V.C., Dharia N.V., Marshall G.R., Winzeler E.A., and Goldberg D.E. (2017) “Esterase mutation is a mechanism of resistance to antimalarial compounds.” Nat Commun. 2017 Jan 20;8:14240. doi: 10.1038/ncomms14240. (Abstract)

Reddy D.R., Ballante F., Zhou N.J., and Marshall G.R. (2016) “Design and synthesis of benzodiazepine analogs as isoform-selective human lysine deacetylase inhibitors.” Eur J Med Chem. 2017 Feb 15;127:531-553. doi: 10.1016/j.ejmech.2016.12.032. Epub 2016 Dec 18. (Abstract)

Reddy D.N., Ballante F., Chuang T., Pirolli A., Marrocco B., and Marshall G.R. (2016) “Design and Synthesis of Simplified Largazole Analogues as Isoform-Selective Human Lysine Deacetylase Inhibitors.” J Med Chem. 2016 Feb 25;59(4):1613-33. doi: 10.1021/acs.jmedchem.5b01632. Epub 2016 Jan 7. (Abstract)

Ballante F. and Marshall G.R. (2016) “An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design.” J Chem Inf Model. 2016 Jan 25;56(1):54-72. doi: 10.1021/acs.jcim.5b00603. Epub 2016 Jan 6. (Abstract)

Wang Q., Rosa B.A., Nare B., Powell K., Valente S., Rotili D., Mai A., Marshall G.R., and Mitreva M. (2015) “Targeting Lysine Deacetylases (KDACs) in Parasites.” PLoS Negl Trop Dis. 2015 Sep 24;9(9):e0004026. doi: 10.1371/journal.pntd.0004026. eCollection 2015. (Abstract)

Kuster D.J., Liu C., Ponder J.W., & Marshall G.R. (2015). “High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.” PLoS One. 2015 Apr 20;10(4):e0123146. doi: 10.1371/journal.pone.0123146. eCollection 2015. (Abstract)

Liu C., Ponder J.W., and Marshall G.R. (2014) “Helix stability of oligoglycine, oligoalanine, and oligo-β-alanine dodecamers reflected by hydrogen-bond persistence.” Proteins. 2014 Nov;82(11):3043-61. doi: 10.1002/prot.24665. Epub 2014 Sep 20. (Abstract)

Marshall, G.R. (2013) “Limiting assumptions in molecular modeling: electrostatics.” J Comput Aided Mol Des. 2013 Feb;27(2):107-14. doi: 10.1007/s10822-013-9634-x. Epub 2013 Jan 26. (Abstract)

Zheng X., Wu C., Ponder J.W., and Marshall G.R. (2012) “Molecular dynamics of β-hairpin models of epigenetic recognition motifs.” J Am Chem Soc. 2012 Sep 26;134(38):15970-8. Epub 2012 Sep 17. (Abstract)

Silvestri L., Ballante F., Mai A., Marshall G.R., and Ragno R. (2012) “Histone deacetylase inhibitors: structure-based modeling and isoform-selectivity prediction.” J Chem Inf Model. 2012 Aug 27;52(8):2215-35. doi: 10.1021/ci300160y. Epub 2012 Jul 19. (Abstract)

Ballante F., Musmuca I., Marshall G.R., and Ragno R. (2012) “Comprehensive model of wild-type and mutant HIV-1 reverse transciptases.” J Comput Aided Mol Des. 2012 Aug;26(8):907-19. doi: 10.1007/s10822-012-9586-6. Epub 2012 Jul 26. (Abstract)

Tang Y.T., Gao R., Havranek J.J., Groisman E.A., Stock A.M., and Marshall G.R. (2012) “Inhibition of bacterial virulence: drug-like molecules targeting the Salmonella enterica PhoP response regulator.” Chem Biol Drug Des. 2012 Jun;79(6):1007-17. doi: 10.1111/j.1747-0285.2012.01362.x. Epub 2012 Mar 21. (Abstract)

Marshall G.R. (2012) “Limiting assumptions in structure-based design: binding entropy.” J Comput Aided Mol Des. 2012 Jan;26(1):3-8. doi: 10.1007/s10822-011-9494-1. Epub 2012 Jan 3. (Abstract)

Wildman S.A., Zheng X., Sept D., Auletta J.T., Rosenberry T.L., and Marshall G.R. (2011) “Drug-like leads for steric discrimination between substrate and inhibitors of human acetylcholinesterase.” Chem Biol Drug Des. 2011 Oct;78(4):495-504. doi: 10.1111/j.1747-0285.2011.01157.x. Epub 2011 Aug 22. (Abstract)

Nikiforovich G.V., Taylor C.M., Marshall G.R., and Baranski T.J. (2011) “Difference between restoring and predicting 3D structures of the loops in G-protein-coupled receptors by molecular modeling.” Proc Natl Acad Sci U S A. 2011 Jul 26;108(30):E341; author reply E342. doi: 10.1073/pnas.1107702108. Epub 2011 Jul 1. (Abstract)

Tang Y.T. and Marshall G.R. (2011) “PHOENIX: a scoring function for affinity prediction derived using high-resolution crystal structures and calorimetry measurements.” J Chem Inf Model. 2011 Feb 28;51(2):214-28. doi: 10.1021/ci100257s. Epub 2011 Jan 7. (Abstract)

Tang Y.T. and Marshall G.R. (2011) “Virtual screening for lead discovery.” Methods Mol Biol. 2011;716:1-22. doi: 10.1007/978-1-61779-012-6_1. (Abstract)

Feng J.A. and Marshall G.R. (2010) “SKATE: a docking program that decouples systematic sampling from scoring.” J Comput Chem. 2010 Nov 15;31(14):2540-54. doi: 10.1002/jcc.21545. (Abstract)

Van Eps N., Anderson L.L., Kisselev O.G., Baranski T.J., Hubbell W.L., and Marshall G.R. (2010) “Electron paramagnetic resonance studies of functionally active, nitroxide spin-labeled peptide analogues of the C-terminus of a G-protein alpha subunit.” Biochemistry. 2010 Aug 17;49(32):6877-86. doi: 10.1021/bi100846c. (Abstract)

Bourne G.T., Kuster D.J., and Marshall G.R. (2010) “Synthesis of the phenylpyridal scaffold as a helical peptide mimetic.” Chemistry. 2010 Jul 26;16(28):8439-45. doi: 10.1002/chem.201000315. (Abstract)

Yang R.Y., Yang K.S., Pike L.J., and Marshall G.R. (2010) “Targeting the dimerization of epidermal growth factor receptors with small-molecule inhibitors.” Chem Biol Drug Des. 2010 Jul;76(1):1-9. doi: 10.1111/j.1747-0285.2010.00986.x. Epub 2010 May 4. (Abstract)

Taylor C.M., Rockweiler N.B., Liu C., Rikimaru L., Tunemalm A.K., Kisselev O.G., and Marshall G.R. (2010) “Using ligand-based virtual screening to allosterically stabilize the activated state of a GPCR.” Chem Biol Drug Des. 2010 Mar;75(3):325-32. doi: 10.1111/j.1747-0285.2009.00944.x. Epub 2010 Jan 19. (Abstract)