B.A. Physics Rice University Ph.D. 1985 Biophysics, Harvard University Postdoctoral associate 1985-1989 University of California, Berkeley Assistant, Associate & Full Professor 1989-2003 Washington State University

Physical Chemistry, Biophysics, Extreme Conditions, Computational Chemistry

Our research involves theoretical studies of biological macromolecules and other condensed matter systems at a molecular level. We are interested in problems such as how the structure of a given protein promotes its biological function and how solvent influences structure and function of proteins, as well as general problems in solution theory.

We use a variety of theoretical and computational tools in our research. One approach is molecular dynamics simulations, especially molecular dynamics simulations, in which the motions of the individual atoms comprising the molecules are modeled. This type of computer simulation has provided insights into many physical, chemical and biochemical problems, and is particularly useful in studying complex biological molecules. Other tools include electronic structure calculations, continuum dielectrics and statistical mechanical theory.

One research area involves electron transfer, a crucial process in both respiration and photosynthesis. We use molecular dynamics simulations to understand at a molecular level how the protein environment influences the transfer process. Our focus is on the iron-sulfur proteins, particularly rubredoxin.

Another research area is in liquid state theory, using both statistical mechanical theories and computer simulations. We are formulating molecular theories of solvation for macromolecules such as proteins and DNA. This work has ranged from studies of water and aqueous solutions to proteins in solution. The goal of this work is to include solvent effects efficiently into computer simulations of proteins and nucleic acids which is currently a major stumbling block.

Niu, S., M.-L. Tan, and T. Ichiye. The large quadrupole of water molecules. J. Chem. Phys., 2011. 134: 134501. doi: 10.1063/1.3569563, PMID:21476758, PMCID: PMC3081860 Tan, M.-L., J.R. Cendagorta, and T. Ichiye. Effects of microcomplexity on hydrophobic hydration in amphiphiles. J. Am. Chem. Soc., 2013. 135: 4918-4921. doi: 10.1021/ja312504q; PMID: 23506339 Tan, M.-L., J.R. Cendagorta, and T. Ichiye. The molecular charge distribution, the hydration shell, and the unique properties of liquid water. J. Chem. Phys., 2014. 141: 244504. doi: 10.1063/1.4904263 Huang, Q., K.N. Tran, J.M. Rodgers, D.H. Bartlett, R.J. Hemley, and T. Ichiye. A molecular perspective on the limits of life: Enzymes under pressure. Cond. Matter. Phys., 2016. 19: 1-16. Anthony D. J. Haymet Festschrift. doi: 10.54488/CMP.19.20101 Ichiye, T. What makes proteins work: Exploring life in P-T-X. Physical Biology, 2016. in press: Kamal Shukla Festschrift Tran, K.N., M.-L. Tan, and T. Ichiye. A single-site multipole model for liquid water. J. Chem. Phys., 2016. 145: 034501. doi: 10.1063/1.4958621