University of Iowa
Department of Biochemistry
4-403 BSB
Iowa City, IA 52242-1109 USA phone: 877-846-8569
or 319-335-7932
fax: (319) 335-9570
biochem@uiowa.edu

Department of Biochemistry

Recent Publications :: Adrian Elcock

Thomas, A.S., Elcock, A.H. (2007) Molecular dynamics simulations of hydrophobic associations in aqueous salt solutions indicate between water hydrogen bonding and the Hofmeister effect. J. Am. Chem. Soc. Dec 5; 129(48):14887-98.
Rockey, W.J., Elcock, A.H. (2006) Structure selection for protein kinase docking and virtual screening: homology models or crystal structures? Curr Protein Pept Sci., Oct;7(5):437-57. Review.
McGuffee, S.R., Elcock, A.H. (2006) Atomically detailed simulations of concentrated protein solutions: the effects of salt, pH, point mutations, and protein concentration in simulations of 1000-molecule systems. J Am Chem Soc., Sep 20; 128(37):12098-110.
Elcock, A.H. (2006) Molecular simulations of cotranslational protein folding: fragment stabilities, folding cooperativity, and trapping in the ribosome. PLoS 2:824-841.
Thomas, A.S., and Elcock, A.H. (2006) Direct observation of salt effects on molecular interactions through explicit-solvent molecular dynamics simulations: Differential effects on electrostatic and hydrophobic interactions and comparisons to Poisson-Boltzmann theory. J. Am. Chem. Soc. 128:7796-7806.
Frembgen-Kesner T.F. and Elcock, A.H. (2006) Computational sampling of a cryptic drug binding site in a protein receptor: Explicit solvent molecular dynamics and inhibitor docking to p38 MAP kinase. J. Mol. Biol. 359:202-241.
Rocky, W.M., and Elcock, A.H. (2005) Rapid computational identification of the targets of protein kinase inhibitors. J. Med. Chem. 48:4138-4152.
Elcock, A.H. (2004) Molecular simulations of diffusion and association in multimacromolecular systems. Methods Enzym. 383: 166-198.
Thomas, A.S., & Elcock, A.H. (2004) Molecular simulations suggest protein salt bridges are uniquely suited to life at high temperature. J. Am Chem. Soc. 126: 2208-2214.
Yang, H. and Elcock, A.H. (2003) Association lifetimes of hydrophobic amino acid pairs measured directly from molecular dynamics simulations. J. Am. Chem. Soc 125: 13968-13969.
Elcock, A.H. (2003) Atomic-level observation of macromolecular crowding effects: Escape of a protein from the GroEL case. Proc. Natl. Acad. Sci. USA 100: 2340-2344.
Rockey, W.M. and Elcock, A.H. (2002) Progress toward virtual screening for drug side effects. Proteins 48(4): 664-671.
Elcock, A.H. (2002) Atomistic simulations of competition between substrates binding to an enzyme. Biophys. J. 82: 2326-2332.
Elcock, A. H. (2002) Modeling supramolecular assemblages. Curr. Opin. Struct. Biol. 12: 154-160.

Also see PubMed for recent publications.