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)