We perform research at the interface of biological, environmental, physical, computational and neutron sciences. Our goal is to study and understand the function of biologically relevant molecular systems by employing high-performance computer simulations in combination with biophysical experiments.

S. FISCHER, B. WINDSHÜGEL, D. HORAK, K.C. HOLMES and J.C. SMITH. Structural mechanism of the recovery stroke in the Myosin molecular motor. Proceedings of the National Academy of Sciences (U.S.A.) 102 19 6873-6878 (2005).

I. DAIDONE, M. ULMSCHNEIDER, A. DI NOLA, A. AMADEI and J.C. SMITH. Dehydration-Driven Solvent Exposure of Hydrophobic Surfaces as a Driving Force in Peptide Folding. Proceedings of the National Academy of Sciences (U.S.A.) 104 39 15230-15235 (2007).

L. MEINHOLD, J.C. SMITH., A. KITAO and A.H. ZEWAIL. Picosecond Fluctuating Protein Energy Landscape Mapped by Pressure-Temperature Molecular Dynamics Simulation. Proceedings of the National Academy of Sciences (U.S.A.) 104 44 17261-17265 (2007).

F. NOE, S. DOOSE, I, DAIDONE, M, LOLLMANN, M. SAUER, J.D. CHODERA & J.C. SMITH. Dynamical Fingerprints: Probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments. Proceedings of the National Academy of Sciences (U.S.A.) 108(12):4822-7 (2011).

L. HONG, X. CHENG, D. C. GLASS & J.C. SMITH Surface hydration amplifies single-well protein atom diffusion propagating into the macromolecular core. Physical Review Letters. 108, 238102 (2012)

J. M. PARKS, A. JOHS, M. PODAR, R. BRIDOU, R. A. HURT, S D. SMITH, S J. TOMANICEK, Y QIAN, S D. BROWN, C C. BRANDT, A. V. PALUMBO, J. C. SMITH, J. D. WALL, D A. ELIAS and L. LIANG The Genetic Basis for Bacterial Mercury Methylation. Science. 339(6125) 1332-5 (2013).