Michael L. Klein

Hepburn Professor of Physical Science
Physical and Theoretical Chemistry

Office: 102 LRSM
Lab: Center for Molecular Modeling
Phone: 215-898-8571
Email: kleinlrsmupennedu
Research Group Website: http://www.cmm.upenn.edu/

Jump to: Research Statement | Education and Academic History | Selected Publications

Research Statement
At present, my research is focused on quantum and classical computer simulation of condensed matter and biophysical systems at the atomic level with emphasis on the relationship between intra- and inter-molecular interactions and physical properties. The focus is on applications to realistic systems as well as developing new simulation methodologies.

Areas of interest in the field of quantum simulations include the behavior of electrons in disordered materials using ab initio quantum simulation techniques with specific application to the metal-insulator transition and the use of path integral Monte Carlo calculations to probe quantum phenomena in solids, fluids and clusters.

The study of structural transformations in molecular solids using the constant pressure molecular dynamics technique with emphasis on characterizing disordered phases, the mechanism of ion transport in disordered materials, and the effects of high pressure and temperature. My recent research includes the study of phase transitions and dynamical behavior in solid C60, C70, and C60O and fullerene compounds such as K6C60.

In the area of organic films my group pioneered the study of molecular overlayers using molecular dynamics techniques. Current research is concerned with the modeling of self-assembled monolayers of long-chain molecules which serve as models for the study of membrane phenomena, tribology, and microscopic wetting phenomena.

I am also actively exploring the properties of polar fluids focusing on ionic solvation and the role of many-body polarization. The goal here is the realistic modeling of amphiphilic assemblies including micelles and microemulsions derived from anionic and cationic surfactants, lipid bilayers, and membrane-bound proteins in aqueous solution.

Education and Academic History

Selected Publications
S. O. Nielsen, C. F. Lopez, G. Srinivas and M. L. Klein," A Coarse Grain Model for n-Alkanes Parameterized from Surface Tension Data" J. Chem. Phys. 2003, 119, 1-7.

S. Raugei and M. L. Klein, "Nuclear Quantum Effects and Hydrogen Bonding in Liquid," J.A.C.S. 2003, 125, 8992-8993.

G. Papoian, W. F. DeGrado and M. L. Klein, "Probing the Configurational Space of a Metalloprotein Core: an ab initio Molecular Dynamics Study of Duo Ferro 1 Binuclear Zn Cofactor" J. A. C. S. 2003, 125, 3113-3118.

A. M. Saitta and M. L. Klein, "Proton Tunneling in Fatty Acid-Soap Crystals?" J. Chem. Phys. 2003, 118, 1-3.

I. Ivanov and M. L. Klein, "Histidine Protonation in Aqueous Solution via Constrained Car-Parrinello Molecular Dynamics" J. A. C. S. 2002, 124, 13380-13381.

B. Chen, J. I. Siepmann, K-J. Oh and M. L. Klein, "Simulating Vapor-Liquid Nucleation of N-Alkanes" J. Chem. Phys. 2002, 116, 4317-4329.

S. Raugei and M. L. Klein, "An ab initio of Water Molecules in the Bromide Ion Solvation Shell" J. Chem. Phys. 2002, 116, 196-202.

L. Saiz and M.L. Klein, "Influence of Highly Polyunsaturated Lipid Acyl Chains of Biomembranes on the NMR Order Parameter," J. A. C. S., 2001, 123, 7381-7387.

A. Marco Saitta and M. L. Klein, "First Principles Molecular Dynamics Study of the Rupture Processes of a Bulk-like Polyethylene Knot" J. Phys. Chem., 2001, 28, 6495-99.

M. L. Klein, "Water on the Move" Science, 2001, 291, 2106-2107.

L. Saiz and M. L. Klein, "Structural Properties of Highly Polyunsaturated Lipid Bilayer from Molecular Dynamics Simulations" Biophys J., 2001, 81, 204-216.

J. C. Shelley et al., "A Coarse Grained Model for Biomembrane Simulation" J. Phys. Chem B., 2001, 105, 4464-4470.

A. M. Saitta, P. D. Soper, E. Wasserman and M. L. Klein, "Influence of a Knot on the Strength of a Polymer Strand" Nature, 1999, 399, 46-48.