19
1
49
2
8
1b
1d
18
2e
25
7
4
1
b
1d
2 29
1d
25
Michael L. Klein
78
25
7
4
1
b
1d
46
Contact information
64
4
3
3
1d
64
102 Laboratory for Research on the Structure of Matter
35 3231 Walnut Street
Philadelphia, PA 19104
26
35 3231 Walnut Street
Philadelphia, PA 19104
30
Office: (215) 898-8571
34 Fax: (215) 898-8296
24
89
34 Fax: (215) 898-8296
24
Email:
klein@lrsm.upenn.edu
12
klein@lrsm.upenn.edu
18
Publications
23 a
3
2
29
4
b
1f
23 a
13
Education:
21 a Ph.D. 16 (Chemistry) c
39 The University, Bristol, England, 1964.
c
3
3
3
3
92
Permanent link21 a Ph.D. 16 (Chemistry) c
39 The University, Bristol, England, 1964.
c
2 29
21
1e
1d
24
5e
8
2b Quantum simulation methodologies
8
86 Disordered systems, quantum solids and clustersStructural transformations in molecular solids and the effects of high-pressure
8
52 Structure and dynamics of molecular overlayers and ultrathin organic films
8
35 Microscopic wetting phenomena and lubrication
8
36 Ionic solvation and properties of polar fluids
8
49 Amphiphilic assemblies - surfactants, micelles and microemulsions
8
36 Membranes, membrane-bound peptides and proteins
e 29
27
Description of Research Expertise
98 Statistical mechanics, intermolecular interactions, simulation methodologies for modeling of condensed phases and biophysical systems:8
2b Quantum simulation methodologies
8
86 Disordered systems, quantum solids and clustersStructural transformations in molecular solids and the effects of high-pressure
8
52 Structure and dynamics of molecular overlayers and ultrathin organic films
8
35 Microscopic wetting phenomena and lubrication
8
36 Ionic solvation and properties of polar fluids
8
49 Amphiphilic assemblies - surfactants, micelles and microemulsions
8
36 Membranes, membrane-bound peptides and proteins
e 29
23
b8 S. Raugei and M. L. Klein: Nuclear Quantum Effects and Hydrogen Bonding in Liquid. J.A.C.S. 125: 8992-93, 2003.
11b 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.
b3 A. M. Saitta and M. L. Klein: Proton Tunneling in Fatty Acid-Soap Crystals? J. Chem. Phys. 118: 1-3, 2003.
e1 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.
ce 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.
ca 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.
e2 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.
f0 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.
84 M. L. Klein: Water on the Move. Science 291: 2106-07, 2001.
2c
7
1d
1f
Selected Publications
ec 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.b8 S. Raugei and M. L. Klein: Nuclear Quantum Effects and Hydrogen Bonding in Liquid. J.A.C.S. 125: 8992-93, 2003.
11b 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.
b3 A. M. Saitta and M. L. Klein: Proton Tunneling in Fatty Acid-Soap Crystals? J. Chem. Phys. 118: 1-3, 2003.
e1 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.
ce 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.
ca 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.
e2 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.
f0 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.
84 M. L. Klein: Water on the Move. Science 291: 2106-07, 2001.
2c