Protein Folding/unfolding: pressure effects
The main objective of this project is to establish the relationship between the thermodynamics and the structural properties of pressure induced changes in proteins using molecular simulations. Pressure provides a way of shifting equilibrium of protein configurations without increasing thermal fluctuations or changing the system composition. This work will establish a framework for understanding the role of water in protein function and stability, as well as for the interpretation of a number of experimental studies of pressure effects on biological molecules. This work is funded by NSF MCB-0543769 and MCB-1050966.
- Folding and unfolding thermodynamics of the TC10b Trp-cage miniprotein', Charles A English and Angel E Garcia, Phys Chem Chem Phys, 16 (7)2748-2757 (2014) [ http://dx.doi.org/10.1039/C3CP54339K ]
- Co-solvent effects on protein stability', Canchi, DR and Garcia, AE " Ann. Rev. Phys. Chem. 64: 273-293 (2013) 
- Cavities determine the pressure unfolding of proteins, Roche, J, Caro, JA., Norberto, DR., Barthe, P, Roumestand, C, Schlessman, JL, Garcia, AE, Garcia-Moreno, B and Royer, CA" Proc. Natl. Acad. Sci. (USA) 2012, 109:6945-6950 
- Molecular mechanism for the preferential exclusion of TMAO from protein surfaces', D.R. Canchi, DR, Jayasimha, P, Rau, DC, Makhatadze, GI, and García, AE " J. Phys. Chem B. 116: 12095-12104 (2012).link
- Equilibrium study of protein denaturation by urea ,Deepak R Canchi, Dietmar Paschek and Angel E. Garcia, J. Am. Chem. Soc. 2010, 132 (7):2338–2344 link
- Size and Sequence and the Volume Change of Protein Folding', Rouget, JB, Aksel, T, Roche, J, Saldana, JL, Garcia, AE, Barrick, D and Royer, CA" J. Am. Chem. Soc. 2011, 133:6020-6027 link
- Studying pressure denaturation of a protein by molecular dynamics simulations., Sapna Sarupria, Tuhin Ghosh, Angel E. Garcia, and Shekhar Garde. Proteins, 2010, 78: 1641–1651. link
- Simulation of the pressure and temperature folding/unfolding equilibrium of a small RNA hairpin link, Garcia, AE; Paschek, D, J. Amer. Chem. Soc. 2008, 130:815-817
- Water penetration in the low and high pressure native states of ubiquitin link, Day, R; Garcia, AE, Proteins: Struct. Funct. & Bioinf., 2008, 70: 1175-1184
- Computing the stability diagram of the Trp-cage miniprotein link, Paschek, D; Hempel, S; Garcia, AE, Proc. Natl. Acad. Sci. (USA) 2008 105: 17754–17759
- Simulations of the pressure and temperature unfolding of an alpha-helical peptide link, Paschek, D; Gnanakaran, S; Garcia, AE, Proc. Natl. Acad. Sci. (USA) 2005,102: 6765-6770.
- Reversible temperature and pressure denaturation of a protein fragment: A replica exchange molecular dynamics simulation study link, Paschek, D; Garcia, AE, Phys. Rev. Let. 2004, 93: 238105
- Pressure-induced protein folding/unfolding kinetics, Hillson, N; Onuchic, JN; Garcia, AE, , Proc. Natl. Acad. Sci. (USA) 1999, 96:14848-14853. link
- The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins , Hummer, G; Garde, S; Garcia, AE; Paulaitis, ME; Pratt, LR, Proc. Natl. Acad. Sci. 1998, 95:1552—1555. link