Dr. Michael L. Klein


Michael Klein

Dean, College of Science and Technology

Laura H.Carnell Professor of Science

B.Sc, University of Bristol, UK (1961)
Ph.D., University of Bristol, UK (1964)


SERC Building Room 704 E


Institute for Computational Molecular Science

1925 N, 12th Street

Philadelphia, PA 19122


office: 215-204-4212
fax: 215-204-1532

lab: 215-204-1927

email: mlklein@temple.edu




Theory / Simulation / Modeling


2012- Dean Science & Technology

2009-Director, Temple Institute for Computational Molecular Science

2009-Carnell Professor, College of Science & Technology, Temple University

1994-2009 Director, Penn Center for Molecular Modeling

1993-2009 Director, Laboratory for Research on the Structure of Matter

1993-2009 Hepburn Professor of Physical Science, University of Pennsylvania

1987- Professor of Chemistry, University of Pennsylvania

1968-87 Associate, Senior, & Principal Research Officer,

Chemistry Division, NRCC, Ottawa, Canada

Awards and Honors

2014 Indian Academy of Sciences- CV Raman Professor

2013 Honorary Fellow Trinity College Cambridge UK

2013 Fellow Royal Society of Chemistry UK

2011 Royal Society of Chemistry-FS Boys- A Rahman Prize

2009 National Academy of Sciences

2008 American Chemical Society – Peter Debye Award in Physical Chemistry

2008 University of Oxford –  Hinshelwood Lecturer

2008 Honorary Fellow, Chemical Research Society of India

2006 Chemical Research Society of India – CNR Rao Award

2005 Honorary Fellow, Indian Academy of Sciences – Bangalore

2005 Honorary Member, Materials Research Society of India

2004 European Physical Society, CECAM Prize for Computational Science

2004 Associate of TWAS, Academy of Sciences of the Developing World

2003 Fellow, Royal Society of London

2003 Fellow, American Academy of Arts & Sciences

2003 Fellow, Institute of Physics UK

2003 Schlumberger Professor, Universities of Oxford & Cambridge, UK

1999 American Physical Society, Aneesur Rahman Prize Computational Physics

1998 American Chemical Society, Philadelphia Section Award

1998 Linnett Professorship, University of Cambridge, UK

1998 Honorary Fellow Sydney Sussex College, Cambridge, UK

1997 Miller Professorship, University of California, Berkeley

1996 Alexander von Humboldt Award, Max-Planck-Institute, Stuttgart

1993 Hepburn Professor of Physical Science, University of Pennsylvania

1991-93 William Smith Professor of Chemistry, University of Pennsylvania

1991 Fellow American Physical Society

1989 Guggenheim Fellow

1988 Néel Professor, École Normale Supérieure, Lyon, France

1985 Fellow Commoner, Trinity College Cambridge, UK

1984 Fellow Royal Society of Canada 

Publications: 537 papers with more than 10 citations each and 4 books (Edited); Hirsch Index, h=93


Cyberinfrastructure NSF Blue Ribbon Panel (2001-2003; D. Atkins, Chair)


Chemistry at the Centre International Review UK Chemical Sciences (2002; G. Whitesides, Chair)


New Science for a Sustainable & Secure Energy Future (2008; BESAC sub-committee report)


Chemistry for the Next Decade International Review UK Chemical Research (2009; M.L. Klein, Chair)


see also: http://www.rsc.org/Education/EiC/issues/2009July/Endpoint.asp 


Google Scholar Citations:

Ranked list of articles


Newest articles:




Selected Publications

Free-energy landscape of ion-channel voltage-sensor–domain activation

L Delemotte, MA Kasimova, ML Klein, M Tarek, V Carnevale

Proceedings of the National Academy of Sciences 112 (1), 124-129 (2015)

Flipping in the Pore: Discovery of Dual Inhibitors that Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel

Y Wu, B Canturk, H Jo, C Ma, E Gianti, G Fiorin, LH Pinto, RA Lamb, ...

Journal of the American Chemical Society (2014)

Dehydration of multilamellar fatty acid membranes: Towards a computational model of the stratum corneum

CM MacDermaid, RH DeVane, ML Klein, G Fiorin

The Journal of Chemical Physics 141 (22), 22D526 (2014)

Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB

S Paudyal, M Alfonso‐Prieto, V Carnevale, SK Redhu, ML Klein, AW Nicholson

Proteins: Structure, Function, and Bioinformatics (2014)

Hydrogen-Bonded Water Molecules in the M2 Channel of the Influenza A Virus Guide the Binding Preferences of Ammonium-Based Inhibitors

E Gianti, V Carnevale, WF DeGrado, ML Klein, G Fiorin

The Journal of Physical Chemistry B (2014)

TCR Triggering by pMHC Ligands Tethered on Surfaces via Poly (Ethylene Glycol) Depends on Polymer Length

Z Ma, DN LeBard, SM Loverde, KA Sharp, ML Klein, DE Discher, TH Finkel

PloS One 9 (11), e112292 (2014)

Proton Release from the Histidine-Tetrad in the M2 Channel of the Influenza A Virus

H Dong, G Fiorin, WF DeGrado, ML Klein

The Journal of Physical Chemistry B 118 (44), 12644-12651 (2014)

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

A Bankura, A Karmakar, V Carnevale, A Chandra, ML Klein

The Journal of Physical Chemistry C 118 (50), 29401-29411 (2014)

Counterion-Assisted Cation Transport in a Biological Calcium Channel

H Dong, ML Klein, G Fiorin

The Journal of Physical Chemistry B 118 (32), 9668-9676 (2014)

The molecular mode of action of the active component of chili pepper

KM Elokely, E Palovcak, L Delemotte, V Carnevale, ML Klein

Planta Medica 80 (10), PI2 (2014)

Structure of Water at Charged Interfaces: A Molecular Dynamics Study

S Dewan, V Carnevale, A Bankura, A Eftekhari-Bafrooei, G Fiorin, ML Klein, E Borguet

Langmuir 30 (27), 8056-8065 (2014)

Modulation of a voltage-gated Na+ channel by sevoflurane involves multiple sites and distinct mechanisms

AF Barber, V Carnevale, ML Klein, RG Eckenhoff, M Covarrubias

Proceedings of the National Academy of Sciences 111 (18), 6726-6731 (2014)

Supramolecular Polymerization of Benzene-1, 3, 5-tricarboxamide: A Molecular Dynamics Simulation Study

KK Bejagam, G Fiorin, ML Klein, S Balasubramanian

The Journal of Physical Chemistry B (2014)

Hydration structure of Na+ and K+ from ab initio molecular dynamics based on modern density functional theory

A Bankura, V Carnevale, ML Klein

Molecular Physics, 1-9 (2014)

A Cyclic Nucleotide-Gated Channel Mutation Associated with Canine Daylight Blindness Provides Insight into a Role for the S2 Segment Tri-Asp motif in Channel Biogenesis

N Tanaka, L Delemotte, ML Klein, AM Komáromy, JC Tanaka

PloS one 9 (2), e88768 (2014)

Effective interaction between small unilamellar vesicles as probed by coarse-grained molecular dynamics simulations

W Shinoda, ML Klein

Pure and Applied Chemistry 86 (2), 215-222 (2014)

Evolutionary imprint of activation: The design principles of VSDs

E Palovcak, L Delemotte, ML Klein, V Carnevale

The Journal of general physiology 143 (2), 145-156 (2014)

Magnesium-Dependent RNA Binding to the PA Endonuclease Domain of the Avian Influenza Polymerase

S Xiao, ML Klein, DN LeBard, BG Levine, H Liang, CM MacDermaid, M Alfonso-Prieto

The Journal of Physical Chemistry B 118 (4), 873-889 (2014)

Using collective variables to drive molecular dynamics simulations

G Fiorin, ML Klein, J Hénin

Molecular Physics 111 (22-23), 3345-3362 (2013)

Asp44 Stabilizes the Trp41 Gate of the M2 Proton Channel of Influenza A Virus

C Ma, G Fiorin, V Carnevale, J Wang, RA Lamb, ML Klein, Y Wu, LH Pinto, WF DeGrado

Structure 21 (11), 2033-2041 (2013)

Pore waters regulate ion permeation in a calcium release-activated calcium channel

H Dong, G Fiorin, V Carnevale, W Treptow, ML Klein

Proceedings of the National Academy of Sciences 110 (43), 17332-17337 (2013)

Exploring histidine conformations in the M2 channel lumen of the Influenza A virus at neutral pH via molecular simulations

H Dong, G Fiorin, WF DeGrado, ML Klein

The journal of Physical Chemistry Letters 4 (18), 3067-3071 (2013)

Proton affinity of the histidine-tryptophan cluster motif from the influenza A virus from< i> ab initio</i> molecular dynamics

A Bankura, ML Klein, V Carnevale

Chemical Physics 422, 156-164 (2013)

Exploring volatile general anesthetic binding to a closed membrane-bound bacterial voltage-gated sodium channel via computation

SG Raju, AF Barber, DN LeBard, ML Klein, V Carnevale

PLoS Computational Biology 9 (6), e1003090 (2013)

Conduction in a biological sodium selective channel

L Stock, L Delemotte, V Carnevale, W Treptow, ML Klein

The Journal of Physical Chemistry B 117 (14), 3782-3789 (2013)

Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus

J Wang, C Ma, J Wang, H Jo, B Canturk, G Fiorin, LH Pinto, RA Lamb, ML Klein, WF DeGrado

Journal of Medicinal Chemistry 56 (7), 2804-2812 (2013)

Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus

J Wang, Y Wu, C Ma, G Fiorin, J Wang, LH Pinto, RA Lamb, ML Klein, WF DeGrado

Proceedings of the National Academy of Sciences 110 (4), 1315-1320 (2013)

Hydration structure of salt solutions from ab initio molecular dynamics

A Bankura, V Carnevale, ML Klein

The Journal of Chemical Physics 138 (1), 014501 (2013)

Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics

W Shinoda, DE Discher, ML Klein, SM Loverde

Soft Matter 9 (48), 11549-11556 (2013)

Exploring conformational states of the bacterial voltage-gated sodium channel NavAb via molecular dynamics simulations

C Amaral, V Carnevale, ML Klein, W Treptow

Proceedings of the National Academy of Sciences 109 (52), 21336-21341 (2012)

An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations

E Vargas, V Yarov-Yarovoy, F Khalili-Araghi, WA Catterall, ML Klein, M Tarek, E Lindahl, K Schulten, E Perozo, F Bezanilla, B Roux

The Journal of General Physiology 140 (6), 587-594 (2012)

Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG‐MD) of Taxol in Worm‐Like PEG‐PCL Micelles

SM Loverde, ML Klein, DE Discher

Advanced Materials 24 (28), 3823-3830 (2012)

General anesthetics predicted to block the GLIC pore with micromolar affinity

DN LeBard, J Hénin, RG Eckenhoff, ML Klein, G Brannigan

PLoS Computational Biology 8 (5), e1002532 (2012)

Molecular dynamics simulations of voltage-gated cation channels: insights on voltage-sensor domain function and modulation

L Delemotte, ML Klein, M Tarek

Pharmacology of Ion Channels and Channelopathies 3, 97 (2012)

Computer simulation studies of self-assembling macromolecules

W Shinoda, R DeVane, ML Klein

Current Opinion in Structural Biology 22 (2), 175-186 (2012)