Recent Publications

For a complete list please go to my GoogleScholar page.

2015

Ballante, Flavio; Marshall, Garland R

An automated strategy for binding-pose selection and docking assessment in structure-based drug design. Journal Article

J Chem Inf Model, 2015.

Abstract | Links | BibTeX

Nandarapu, Damodara R; Ballante, Flavio; Chuang, Timothy; Pirolli, Adele; Marrocco, Biagina; Marshall, Garland R

Design and Synthesis of Simplified Largazole Analogs as Isoform-Selective Human Lysine Deacetylase Inhibitors. Journal Article

J Med Chem, 2015.

Abstract | Links | BibTeX

Wang, Qi; Rosa, Bruce A; Nare, Bakela; Powell, Kerrie; Valente, Sergio; Rotili, Dante; Mai, Antonello; Marshall, Garland R; Mitreva, Makedonka

Targeting Lysine Deacetylases (KDACs) in Parasites. Journal Article

PLoS Negl Trop Dis, 2015.

Abstract | Links | BibTeX

Kuster, Daniel J; Liu, Chengyu; Fang, Zheng; Ponder, Jay W; Marshall, Garland R

High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics. Journal Article

PLoS One, 2015.

Abstract | Links | BibTeX

2014

Liu, Chengyu; Ponder, Jay W; Marshall, Garland R

Helix stability of oligoglycine, oligoalanine, and oligo-β-alanine dodecamers reflected by hydrogen-bond persistence. Journal Article

Proteins, 2014.

Abstract | Links | BibTeX

2013

Marshall, Garland R

Limiting assumptions in molecular modeling: electrostatics. Journal Article

J Comput Aided Mol Des, 2013.

Abstract | Links | BibTeX

2012

Zheng, Xiange; Wu, Chuanjie; Ponder, Jay W; Marshall, Garland R

Molecular dynamics of highly stabilized beta-hairpin models of epigenetic recognition motifs. Journal Article

J Am Chem Soc, 2012.

Abstract | Links | BibTeX

Silvestri, Laura; Ballante, Flavio; Mai, Antonello; Marshall, Garland R; Ragno*†, Rino

Histone deacetylase inhibitors: structure-based modeling and isoform-selectivity prediction. Journal Article

J Chem Inf Model, 2012.

Abstract | Links | BibTeX

Ballante, Flavio; Musmuca, Ira; Marshall, Garland R; Ragno, Rino

Comprehensive model of wild-type and mutant HIV-1 reverse transciptases. Journal Article

J Comput Aided Mol Des, 2012.

Abstract | Links | BibTeX

Tang, Yat T; Gao, Rong; Havranek, James J; Groisman, Eduardo A; Stock, Ann M; Marshall, Garland R

Inhibition of bacterial virulence: drug-like molecules targeting the Salmonella enterica PhoP response regulator. Journal Article

Chem Biol Drug Des, 2012.

Abstract | Links | BibTeX

Marshall, Garland R

Limiting assumptions in structure-based design: binding entropy. Journal Article

J Comput Aided Mol Des, 2012.

Abstract | Links | BibTeX

2011

Wildman, Scott A; Zheng, Xiange; Sept, David; Auletta, Jeffrey T; Rosenberry, Terrone L; Marshall, Garland R

Drug-like leads for steric discrimination between substrate and inhibitors of human acetylcholinesterase. Journal Article

Chem Biol Drug Des, 2011.

Abstract | Links | BibTeX

Nikiforovich, Gregory V; Taylor, Christina M; Marshall, Garland R; Baranskic, Thomas J

Difference between restoring and predicting 3D structures of the loops in G-protein-coupled receptors by molecular modeling. Journal Article

Proc Natl Acad Sci USA, 2011.

Links | BibTeX

Tang, Yat T; Marshall, Garland R

Virtual screening for lead discovery. Journal Article

Methods Mol Biol, 2011.

Abstract | Links | BibTeX

Tang, Yat T; Marshall, Garland R

PHOENIX: A scoring function for affinity prediction derived using high-resolution crystal structures and calorimetry measurements. Journal Article

J Chem Inf Model, 2011.

Abstract | Links | BibTeX

2010

Feng, Jianwen A; Marshall, Garland R

SKATE: A docking program that decouples systematic sampling from scoring. Journal Article

J Comp Chem, 2010.

Abstract | Links | BibTeX

Eps, Ned Van; Anderson, Lori L; Kisselev, Oleg G; Baranski, Thomas J; Hubbell, Wayne L; Marshall, Garland R

Electron paramagnetic resonance studies of functionally active, nitroxide spin-labeled peptide analogues of the C-terminus of a G-protein alpha subunit. Journal Article

Biochemistry, 2010.

Abstract | Links | BibTeX

Bourne, Gregory T; Kuster, Daniel J; Marshall, Garland R

Synthesis of the phenylpyridal scaffold as a helical peptide mimetic Journal Article

Chemistry, 2010.

Abstract | Links | BibTeX

Yang, Robert Y C; Yang, Katherine S; Pike, Linda J; Marshall, Garland R

Targeting the dimerization of epidermal growth factor receptors with small-molecule inhibitors. Journal Article

Chem Biol Drug Des, 2010.

Abstract | Links | BibTeX

Nikiforovich, Gregory V; Taylor, Christina M; Marshall, Garland R; Baranski, Thomas J

Modeling the possible conformations of the extracellular loops in G-protein-coupled receptors. Journal Article

Proteins, 2010.

Abstract | Links | BibTeX

Taylor, Christina M; Rockweiler, Nicole B; Liu, Cassie; Rikimaru, Loryn; Tunemalm, Anna-Karin; Kisselev, Oleg G; Marshall, Garland R

Using ligand-based virtual screening to allosterically stabilize the activated state of a GPCR. Journal Article

2010.

Abstract | Links | BibTeX