Adrian H. Elcock, PhD


Professor of Biochemistry

Contact Information

Primary Office: 4-530 BSB
Iowa City, IA 52242
Phone: 319-335-6643

Web: Elcock Laboratory


BSc, Department of Chemistry, University of East Anglia
DrPH, Department of Chemistry, Oxford University

Fellowship, Department of Chemistry and Biochemistry, University of California, San Diego

Education/Training Program Affiliations

Department of Biochemistry PhD
Interdisciplinary Graduate Program in Translational Biomedicine
Medical Scientist Training Program

Research Summary

Work in my laboratory focuses on using molecular simulation techniques to address a variety of fundamental biophysical questions. Research areas in which we have recently published work include: (1) simulation of diffusion and association of proteins in highly concentrated solutions (such as those that are found inside living cells), (2) simulation of amino acid associations at the very high temperatures encountered by hyperthermophilic organisms, (3) computational prediction of drug-receptor interactions, with a view to identifying all cellular targets of current anti-cancer drugs, and (4) computational prediction of functionally important residues in proteins given only the protein's structure. Other research areas that we have recently developed interests in include: (1) computational identification of cryptic binding sites in proteins that might be used to develop novel inhibitors, (2) molecular simulations of protein folding in physiological conditions (including the effects of chaperonins), (3) modeling the role of conformational flexibility in protein-protein association events, and (4) experimentally measuring the affinities of drug-receptor interactions to provide reliable data for testing our computational methods. Students in my laboratory come from a wide range of backgrounds, and do not have to be experts in the use of computers: most of our work involves developing ideas in our heads, and computer simulations are typically only used to test these ideas. To complement our simulation work, we will in the near future also be increasingly conducting our own experiments: students joining my laboratory will therefore have the opportunity to undertake combined theoretical and experimental research projects.

Selected Publications

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Elcock A.  Models of macromolecular crowding effects and the need for quantitative comparisons with experiment.  Current opinion in structural biology.  2010 April. 20(2):196-206.

McGuffee S, Elcock A.  Diffusion, crowding & protein stability in a dynamic molecular model of the bacterial cytoplasm.  PLoS computational biology.  2010 March. 6(3):e1000694.

Zhu S, Elcock A.  A Complete Thermodynamic Characterization of Electrostatic and Hydrophobic Associations in the Temperature Range 0 to 100 degrees C from Explicit-Solvent Molecular Dynamics Simulations.  Journal of Chemical Theory and Computation.  2010. 6(4):1293-1306.

Frembgen-Kesner T, Elcock A.  Striking effects of hydrodynamic interactions on the simulated diffusion and folding of proteins.  2009. 5:242-256.

Brandt F, Etchells S, Ortiz J, Elcock A, Hartl F, Baumeister W.  The native 3D organization of bacterial polysomes.  Cell.  2009 January. 136(2):261-71.

Thomas A, Elcock A.  Molecular dynamics simulations of hydrophobic associations in aqueous salt solutions indicate a connection between water hydrogen bonding and the Hofmeister effect.  Journal of the American Chemical Society.  2007 December. 129(48):14887-98.

Rockey W, Elcock A.  Structure selection for protein kinase docking and virtual screening: homology models or crystal structures?.  Current protein & peptide science.  2006 October. 7(5):437-57.

McGuffee S, Elcock A.  Atomically detailed simulations of concentrated protein solutions: the effects of salt, pH, point mutations, and protein concentration in simulations of 1000-molecule systems.  Journal of the American Chemical Society.  2006 September. 128(37):12098-110.

Elcock A.  Molecular simulations of cotranslational protein folding: fragment stabilities, folding cooperativity, and trapping in the ribosome.  PLoS computational biology.  2006 July. 2(7):e98.

Thomas A, Elcock A.  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.  Journal of the American Chemical Society.  2006 June. 128(24):7796-806.

Date Last Modified: 10/09/2015 - 15:23:31