Michael Lawrence Klein is Laura H. Carnell Professor of Science, Director of the Institute for Computational Molecular Science, and Dean of the College of Science and Technology at Temple University in Philadelphia, USA. He was previously the Hepburn Professor of Physical Science in the Center for Molecular Modeling at the University of Pennsylvania. Klein obtained a B.Sc. from the University of Bristol in 1961, followed by a Ph.D. in 1964. He was a researcher at the National Research Council 1968-1987, and joined the faculty of the University of Pennsylvania in 1987. Klein's research in computational chemistry, particularly statistical mechanics, intermolecular interactions, and modelling of condensed phases and biophysical systems, is among the most highly cited in the field. He received the Aneesur Rahman prize in 1999, which is the highest honor given by the American Physical Society for work in computational physics, and was elected to the United States National Academy of Sciences in 2009.

Physical Chemistry

Membrane Proteins and Enzymes Anesthetic Receptors Voltage-Gated Ion Channels Influenza Virus Proton Channel Metalloenzymes Membranes and Biomaterials Membrane Fusion Carbon Nanospheres and Lipid Membranes SciDac Project: Advanced Modeling of Ions in Solutions, on Surfaces and in Biological Environments Methods and Algorithms Coarse Grain Models Collective Variables Module Contributed LAMMPS Packages Contributed VMD Plugins Contributed HOOMD Modules

Free-energy landscape of ion-channel voltage-sensor-domain activation, L. Delemotte, M. A. Kasimova, M. L. Klein, M. Tarek, V. Carnevale, Proc Natl. Acad. Sci. USA, Early Edition, DOI:10.1073/pnas.1416959112. (Link) 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, M. L. Klein, L. H. Pinto, R. A. Lamb , G. Fiorin , J. Wang, W. F. DeGrado, J. Am. Chem. Soc., ASAP, DOI: 10.1021/ja508461m (Link) Dehydration of Multilamellar Fatty Acid Membranes: Towards a Computational Model of the Stratum Corneum, C. M. MacDermaid, R. H. DeVane, M. L. Klein, G. Fiorin, J. Chem. Phys., DOI:10.1063/1.4902363 (Link) TCR Triggering by pMHC Ligands Tethered on Surfaces via Poly (Ethylene Glycol) Depends on Polymer Length, Z. Ma, D. N. LeBard, S. M. Loverde, K. A. Sharp, M. L. Klein, D. E. Discher, T. H. Finkel, PloS One B, 9 (11) e112292 (2014). (Link) Proton Release from the Histidine-Tetrad in the M2 Channel of the Influenza A Virus, H. Dong, G. Fiorin, W. F. DeGrado, M. L. Klein, J. Phys. Chem. B, 118 (44) 12644 (2014). (Link) 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, W. F. DeGrado, M. L. Klein, G. Fiorin, J. Phys. Chem. B, in press (2014). (Link) Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics, A. Bankura, A. Karmakar, V. Carnevale, A. Chandra, M. L. Klein, J. Phys. Chem. C, in press (2014). (Link) Counterion-assisted cation transport in a biological calcium channel, H. Dong, M. L. Klein and G. Fiorin, J. Phys. Chem. B, 118, 9668-9676 (2014). (Link) Structure of water at charged interfaces: a molecular dynamics study, S. Dewan, V. Carnevale, A. Bankura, A. Eftekhari-Bafrooei, G. Fiorin, M. L. Klein and E. Borguet, Langmuir, 30, 8056-8065 (2014). (Link) Mimicking biological membranes with programmable glycan ligands self-assembled from amphiphilic Janus glycodendrimers, S. Zhang, R.-O. Moussodia, H.-J. Sun, P. Leowanawat, A. Muncan, C. D. Nusbaum, K. M. Chelling, P. A. Heiney, M. L. Klein, S. André, R. Roy, H.-J. Gabius and V. Percec, Angew. Chem. Int. Ed., in press (2014). (Link) Self-assembly of amphiphilic Janus dendrimers into uniform onion-like dendrimersomes with predictable size and number of bilayers, S. Zhang, H.-J. Sun, A. D. Hughes, R.-O. Moussodia, A. Bertin, Y. Chen, D. J. Pochan, P. A. Heiney, M. L. Klein and V. Percec, Proc. Natl. Acad. Sci., 111, 9058-9063 (2014). (Link) Supramolecular polymerization of benzene-1,3,5-tricarboxamide: a molecular dynamics simulation study, K. K. Bejagam, G. Fiorin, M. L. Klein and S. Balasubramanian, J. Phys. Chem. B, 118, 5218-5228 (2014). (Link) Modulation of a voltage-gated Na+ channel by sevoflurane involves multiple sites and distinct mechanisms, A. F. Barber, V. Carnevale, M. L. Klein, R. G. Eckenhoff and M. Covarrubias, Proc. Natl. Acad. Sci., 111, 6726-6731 (2014). (Link) Hydration structure of Na+ and K+ from ab initio molecular dynamics based on modern density functional theory, A. Bankura, V. Carnevale and M. L. Klein, Mol. Phys., 112, 1448-1456 (2014). (Link) Effective interaction between small unilamellar vesicles as probed by coarse-grained molecular dynamics simulations., W. Shinoda and M. L. Klein, Pure Appl. Chem., 86, 215-222 (2014). (Link) 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, M. L. Klein, A. M. Komáromy and J. C. Tanaka, PLoS One, 9, e88768 (2014). (Link) Evolutionary imprint of activation: The design principles of VSDs, E. Palovcak, L. Delemotte, M. L. Klein and V. Carnevale, J. Gen. Physiol., 143, 145-156 (2014). (Link) Magnesium-dependent RNA binding to the PA endonuclease domain of the avian influenza polymerase, S. Xiao, M. L. Klein, D. N. LeBard, B. G. Levine, H. Liang, C. M. MacDermaid and M. Alfonso-Prieto, J. Phys. Chem. B, 118, 873-889 (2014). (Link) Computer simulation of self-assembling macromolecules, G. Fiorin, M. L. Klein, R. DeVane and W. Shinoda, Advances in Polymer Science, 262, 93-107 (2013). (Link) Asp44 stabilizes the Trp41 gate of the M2 proton channel of influenza A virus, C. Ma, G. Fiorin, V. Carnevale, J. Wang, R. A. Lamb, M. L. Klein, Y. Wu, L. H. Pinto and W. F. DeGrado, Structure, 21, 2033-2041 (2013). (Link)