Alan Grossfield
| Title | Assistant Professor |
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| Institution | School of Medicine and Dentistry |
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| Department | Biochemistry and Biophysics |
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| Address | University of Rochester Medical Center
School of Medicine and Dentistry
601 Elmwood Ave, Box 712
Rochester NY 14642
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My research interests revolve around the use of computer modeling to understand the structure and thermodynamics of biological molecules. In particular, I am most interested in understanding the biology and physics of lipid-protein interactions. These interactions underlie a fantastic array of biological processes, including cell-signaling by GPCRs and some immune reactions, specifically the action of antimicrobial peptides.
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Olausson BE, Grossfield A, Pitman MC, Brown MF, Feller SE, Vogel A. Molecular Dynamics Simulations Reveal Specific Interactions of Post-translational Palmitoyl Modifications with Rhodopsin in Membranes. J Am Chem Soc. 2012 Mar 7; 134(9):4324-31.
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Horn JN, Sengillo JD, Lin D, Romo TD, Grossfield A. Characterization of a potent antimicrobial lipopeptide via coarse-grained molecular dynamics. Biochim Biophys Acta. 2012 Feb; 1818(2):212-8.
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Romo TD, Bradney LA, Greathouse DV, Grossfield A. Membrane binding of an acyl-lactoferricin B antimicrobial peptide from solid-state NMR experiments and molecular dynamics simulations. Biochim Biophys Acta. 2011 Aug; 1808(8):2019-30.
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Grossfield A. Recent progress in the study of G protein-coupled receptors with molecular dynamics computer simulations. Biochim Biophys Acta. 2011 Jul; 1808(7):1868-78.
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Romo TD, Grossfield A. Validating and improving elastic network models with molecular dynamics simulations. Proteins. 2011 Jan; 79(1):23-34.
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Hurst DP, Grossfield A, Lynch DL, Feller S, Romo TD, Gawrisch K, Pitman MC, Reggio PH. A lipid pathway for ligand binding is necessary for a cannabinoid G protein-coupled receptor. J Biol Chem. 2010 Jun 4; 285(23):17954-64.
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Romo TD, Grossfield A, Pitman MC. Concerted interconversion between ionic lock substates of the beta(2) adrenergic receptor revealed by microsecond timescale molecular dynamics. Biophys J. 2010 Jan 6; 98(1):76-84.
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Khelashvili G, Grossfield A, Feller SE, Pitman MC, Weinstein H. Structural and dynamic effects of cholesterol at preferred sites of interaction with rhodopsin identified from microsecond length molecular dynamics simulations. Proteins. 2009 Aug 1; 76(2):403-17.
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Romo TD, Grossfield A. LOOS: an extensible platform for the structural analysis of simulations. Conf Proc IEEE Eng Med Biol Soc. 2009; 2009:2332-5.
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Grossfield A, Pitman MC, Feller SE, Soubias O, Gawrisch K. Internal hydration increases during activation of the G-protein-coupled receptor rhodopsin. J Mol Biol. 2008 Aug 29; 381(2):478-86.
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O'Neil LL, Grossfield A, Wiest O. Base flipping of the thymine dimer in duplex DNA. J Phys Chem B. 2007 Oct 11; 111(40):11843-9.
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Lau PW, Grossfield A, Feller SE, Pitman MC, Brown MF. Dynamic structure of retinylidene ligand of rhodopsin probed by molecular simulations. J Mol Biol. 2007 Sep 28; 372(4):906-17.
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Grossfield A, Feller SE, Pitman MC. Convergence of molecular dynamics simulations of membrane proteins. Proteins. 2007 Apr 1; 67(1):31-40.
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MartÃnez-Mayorga K, Pitman MC, Grossfield A, Feller SE, Brown MF. Retinal counterion switch mechanism in vision evaluated by molecular simulations. J Am Chem Soc. 2006 Dec 27; 128(51):16502-3.
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Jiao D, King C, Grossfield A, Darden TA, Ren P. Simulation of Ca2+ and Mg2+ solvation using polarizable atomic multipole potential. J Phys Chem B. 2006 Sep 21; 110(37):18553-9.
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Grossfield A, Feller SE, Pitman MC. Contribution of omega-3 fatty acids to the thermodynamics of membrane protein solvation. J Phys Chem B. 2006 May 11; 110(18):8907-9.
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Grossfield A, Feller SE, Pitman MC. A role for direct interactions in the modulation of rhodopsin by omega-3 polyunsaturated lipids. Proc Natl Acad Sci U S A. 2006 Mar 28; 103(13):4888-93.
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Pitman MC, Grossfield A, Suits F, Feller SE. Role of cholesterol and polyunsaturated chains in lipid-protein interactions: molecular dynamics simulation of rhodopsin in a realistic membrane environment. J Am Chem Soc. 2005 Apr 6; 127(13):4576-7.
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Grossfield A. Dependence of ion hydration on the sign of the ion's charge. J Chem Phys. 2005 Jan 8; 122(2):024506.
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Drozdov AN, Grossfield A, Pappu RV. Role of solvent in determining conformational preferences of alanine dipeptide in water. J Am Chem Soc. 2004 Mar 3; 126(8):2574-81.
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Grossfield A, Ren P, Ponder JW. Ion solvation thermodynamics from simulation with a polarizable force field. J Am Chem Soc. 2003 Dec 17; 125(50):15671-82.
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Grossfield A, Sachs J, Woolf TB. Dipole lattice membrane model for protein calculations. Proteins. 2000 Nov 1; 41(2):211-23.
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Petrache HI, Grossfield A, MacKenzie KR, Engelman DM, Woolf TB. Modulation of glycophorin A transmembrane helix interactions by lipid bilayers: molecular dynamics calculations. J Mol Biol. 2000 Sep 22; 302(3):727-46.
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Woolf TB, Grossfield A, Tychko M. Differences between apo and three holo forms of the intestinal fatty acid binding protein seen by molecular dynamics computer calculations. Biophys J. 2000 Feb; 78(2):608-25.
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