Investigating membranes and membrane proteins via computer simulation

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.

2014 Oct 21 Lin D, Grossfield A. "Thermodynamics of antimicrobial lipopeptide binding to membranes: origins of affinity and selectivity." Biophysical journal. 2014 Oct 21; 107(8):1862-72. 2014 Oct Leioatts N, Suresh P, Romo TD, Grossfield A. "Structure-based simulations reveal concerted dynamics of GPCR activation." Proteins. 2014 Oct; 82(10):2538-51. Epub 2014 Jun 09. 2014 Jun 17 Romo TD, Grossfield A. "How fast is your camera? Timescales for molecular motion and their role in restraining molecular dynamics." Biophysical journal. 2014 Jun 17; 106(12):2549-51. 2014 Apr 15 Romo TD, Grossfield A. "Unknown unknowns: the challenge of systematic and statistical error in molecular dynamics simulations." Biophysical journal. 2014 Apr 15; 106(8):1553-4. 2014 Mar

Kimura T, Vukoti K, Lynch DL, Hurst DP, Grossfield A, Pitman MC, Reggio PH, Yeliseev AA, Gawrisch K. "Global fold of human cannabinoid type 2 receptor probed by solid-state 13C-, 15N-MAS NMR and molecular dynamics simulations." Proteins. 2014 Mar; 82(3):452-65. Epub 2013 Oct 17.