Biochemistry and Molecular Biophysics
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. (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)
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]