Michael L. Klein
Contact information
102 Laboratory for Research on the Structure of Matter
3231 Walnut Street
Philadelphia, PA 19104
3231 Walnut Street
Philadelphia, PA 19104
Office: (215) 898-8571
Fax: (215) 898-8296
Fax: (215) 898-8296
Email:
klein@lrsm.upenn.edu
klein@lrsm.upenn.edu
Publications
Education:
Ph.D. (Chemistry)
The University, Bristol, England, 1964.
Permanent linkPh.D. (Chemistry)
The University, Bristol, England, 1964.
Description of Research Expertise
Statistical mechanics, intermolecular interactions, simulation methodologies for modeling of condensed phases and biophysical systems:Quantum simulation methodologies
Disordered systems, quantum solids and clustersStructural transformations in molecular solids and the effects of high-pressure
Structure and dynamics of molecular overlayers and ultrathin organic films
Microscopic wetting phenomena and lubrication
Ionic solvation and properties of polar fluids
Amphiphilic assemblies - surfactants, micelles and microemulsions
Membranes, membrane-bound peptides and proteins
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. 119: 1-7, 2003.S. Raugei and M. L. Klein: Nuclear Quantum Effects and Hydrogen Bonding in Liquid. J.A.C.S. 125: 8992-93, 2003.
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. 125: 3113-18, 2003.
A. M. Saitta and M. L. Klein: Proton Tunneling in Fatty Acid-Soap Crystals? J. Chem. Phys. 118: 1-3, 2003.
I. Ivanov and M. L. Klein: Histidine Protonation in Aqueous Solution via Constrained Car-Parrinello Molecular Dynamics. J. A. C. S. 124: 13380-81, 2002.
B. Chen, J. I. Siepmann, K-J. Oh and M. L. Klein: Simulating Vapor-Liquid Nucleation of N-Alkanes. J. Chem. Phys. 116: 4317-29, 2002.
S. Raugei and M. L. Klein: An ab initio of Water Molecules in the Bromide Ion Solvation Shell. J. Chem. Phys. 116: 196-202, 2002.
L. Saiz and M.L. Klein: Influence of Highly Polyunsaturated Lipid Acyl Chains of Biomembranes on the NMR Order Parameter. J. A. C. S. 123: 7381-87, 2001.
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. 28: 6495-99, 2001.
M. L. Klein: Water on the Move. Science 291: 2106-07, 2001.