Steven W. Rick Associate Professor – Physical & Biochemistry B.S., UCLA 1985 Ph.D., UC Berkeley 1989 email: srick@uno.edu phone: (504) 280-1119 office: CBS 341 Group Page

Research Interests My research uses theoretical and computational approaches to study liquid water, ice, aqueous solutions and proteins. One aspect of this research is the development of potential models that have an increased accuracy yet remain as computationally efficient as simpler, conventional models. We are also involved in the development of better Monte Carlo and molecular dynamics algorithms that can greatly increase the efficiency of our simulations. A large effort in our group is the study of how water in the interior of proteins influences their structure, stability, and function and how water at the protein/ligand interface influences binding. The figure below shows a water molecule (W) interacting with two side chains of the protein DNA gyrase and the antibiotic Novobiocin. The water molecule results from a mutation, creating the Histidine at position 136, which leads to drug resistance, illustrating how water molecules can significantly alter ligand binding.

Selected Publications "Free Energies and Entropies of Water Molecules at the Inhibitor-Protein Interface of DNA Gyrase" H. Yu and S.W. Rick, J. Am. Chem. Soc. 131, 6608-6613 (2009). "Replica Exchange with Dynamical Scaling” S.W. Rick, J. Chem. Phys. 126,  054102 (2007). "The Interface Response Function and Melting Point of the Prism Interface of Ice Ih using a Fluctuating Charge Model (TIP4P-FQ)" B.F. Nicholson, P. Clancy, and S.W. Rick, J. Cryst. Growth, 293 78-85 (2006). "Simulations of Proton Order and Disorder in Ice Ih," S.W. Rick, J. Chem. Phys., 122, 094504 (2005). "Hydration Free Energies and Entropies for Water in Protein Interiors," L.R. Olano and S.W. Rick, J. Am. Chem. Soc., 126, 7991 (2004). "A Reoptimization of the Five-Site Water Potential (TIP5P) for Use with Ewald Sums," S.W. Rick,  J. Chem. Phys. 120, 6085 (2004). "The Heat Capacity Change of the Hydrophobic Interaction," S.W. Rick, J. Phys. Chem., B, 107, 9853, (2003). "Dielectric Constant and Proton Order and Disorder in Ice Ih: Monte Carlo Computer Simulations," S.W. Rick and A.D.J Haymet, J. Chem. Phys., 118, 9291, (2003). "Potentials and Algorithms for Incorporating Polarizability in Computer Simulations," S.W. Rick and S.J. Stuart, Rev. Comp. Chem., 18, 89 (2002).