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Michael L. Klein

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Michael L. Klein

  • College of Science and Technology

    • Chemistry

      • Laura H. Carnell Professor

      • Professor

Biography

Klein has advanced the field of computer simulation and modelling of molecular systems over a broad front. His early works focused on developing pragmatic intermolecular force fields to be used in computer simulation Monte Carlo and molecular dynamics (MD) simulations of molecular systems, such as water and aqueous solutions. During the 1980’s and early 1990’s his group developed and elaborated algorithms and methodologies to enable the efficient and rigorous computer simulation of macromolecular systems. These seminal works have been influential and are very highly cited because of their broad utility. Every modern MD simulation code employs these algorithms in one form or other. Thus, modern molecular simulation studies of chemical systems ranging from surfactants to proteins and from lipid membranes to energy materials––including solid electrolyte fuel cells, and so-called “green” ionic liquids––take advantage of these algorithms. His pioneering simulation studies of surfactants, lipid membranes, and membrane-bound ion channels are noteworthy. In particular, they set the stage for the design of channel blocking drugs and other membrane active molecules that have potential to augments the deficiencies in the current antibiotics pipeline.

Klein realized early on the power of the employing computer simulations with empirical and/or quantum-chemistry derived force fields to help rationalize contemporary experiments in the chemical sciences. In so doing, he was able to gain unprecedented understanding of self-assembling macromolecular systems. Klein also pioneered the notion of employing so-called coarse grain models, which are an especially valuable approach for chemical systems obviously too large and complex to be handled by their analytical theory or quantum chemical methods. In his more recent works, Klein continues to advance the field of molecular simulations with new sampling algorithms. His current research is focused on understanding the behaviour of membrane-bound ion channels and self-assembly of membrane-mimetic dendritic macromolecules.

According to Google Scholar, Klein ’s portfolio of publications has more than 75,000 citations and a Hirsch Index, h= 109. There are more than 620 publications, each with at least 10 citations. Importantly, more than 130 post-docs and graduate students from the Klein research group now work in the USA, Canada, UK, France, Germany, Switzerland, Sweden, Italy, Japan, Taiwan, Korea, India, China, Brazil, and Argentina as professors in academia, and either in government or industry research labs.

In summary, Klein has contributed wide-ranging seminal contributions to the field of computer simulation and modelling of molecular systems, spanning from algorithms and methodologies to a diverse array of timely applications.

As Dean of Science and Technology, Klein has created research institutes and centers of excellence and recruited world-class scientists to lead them. Consequently, according to a recent ranking based on Google Scholar Citations, Temple is now 18th in the World: http://www.webometrics.info/en/node/169.

Courses Taught

Number

Name

Level

SCTC 1001

CST First-Year Seminar

Undergraduate

CHEM 5412

Structural Bioinformatics II

Graduate

Selected Publications

Recent

  • Zhang, C., Yue, S., Panagiotopoulos, A.Z., Klein, M.L., & Wu, X. (2022). Dissolving salt is not equivalent to applying a pressure on water. Nat Commun, 13(1), 822. England. 10.1038/s41467-022-28538-8

  • Wang, R., Klein, M., Carnevale, V., & Borguet, E. (2021). Investigations of water/oxide interfaces by molecular dynamics simulations. Wiley Interdisciplinary Reviews: Computational Molecular Science, 11(6). doi: 10.1002/wcms.1537.

  • Zhang, C., Tang, F., Chen, M., Xu, J., Zhang, L., Qiu, D.Y., Perdew, J.P., Klein, M.L., & Wu, X. (2021). Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials. J Phys Chem B, 125(41), 11444-11456. United States. 10.1021/acs.jpcb.1c03884

  • Manandhar, A., Srinivasulu, V., Hamad, M., Tarazi, H., Omar, H., Colussi, D.J., Gordon, J., Childers, W., Klein, M.L., Al-Tel, T.H., Abou-Gharbia, M., & Elokely, K.M. (2021). Discovery of Novel Small-Molecule Inhibitors of SARS-CoV-2 Main Protease as Potential Leads for COVID-19 Treatment. J Chem Inf Model, 61(9), 4745-4757. United States. 10.1021/acs.jcim.1c00684

  • Anstöter, C.S., DelloStritto, M., Klein, M.L., & Matsika, S. (2021). Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil. J Phys Chem A, 125(32), 6995-7003. United States. 10.1021/acs.jpca.1c05288

  • Xiao, J., Bondarenko, V., Wang, Y., Suma, A., Wells, M., Chen, Q., Tillman, T., Luo, Y., Yu, B., Dailey, W.P., Eckenhoff, R., Tang, P., Carnevale, V., Klein, M.L., & Xu, Y. (2021). Regulation and drug modulation of a voltage-gated sodium channel: Pivotal role of the S4-S5 linker in activation and slow inactivation. Proc Natl Acad Sci U S A, 118(28). United States. 10.1073/pnas.2102285118

  • Kostina, N.Y., Söder, D., Haraszti, T., Xiao, Q., Rahimi, K., Partridge, B.E., Klein, M.L., Percec, V., & Rodriguez-Emmenegger, C. (2021). Enhanced Concanavalin A Binding to Preorganized Mannose Nanoarrays in Glycodendrimersomes Revealed Multivalent Interactions. Angew Chem Int Ed Engl, 60(15), 8352-8360. Germany. 10.1002/anie.202100400

  • Bhullar, R., Zdilla, M., Klein, M., & Remsing, R. (2021). Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite. Journal of Materials Chemistry A, 9(11), 6924-6932. doi: 10.1039/d0ta09635k.

  • Klein, M.L., Romero, A., Kaltner, H., Percec, V., & Gabius, H. (2021). From examining the relationship between (corona)viral adhesins and galectins to glyco-perspectives. Biophys J, 120(6), 1031-1039. United States. 10.1016/j.bpj.2020.11.020

  • Hall, K., Percec, S., Shinoda, W., & Klein, M. (2021). Chain-End Modification: A Starting Point for Controlling Polymer Crystal Nucleation. Macromolecules, 54(4), 1599-1610. doi: 10.1021/acs.macromol.0c02398.

  • Manandhar, A., Blass, B.E., Colussi, D.J., Almi, I., Abou-Gharbia, M., Klein, M.L., & Elokely, K.M. (2021). Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening. J Chem Inf Model, 61(2), 1020-1032. United States. 10.1021/acs.jcim.0c01457

  • Murphy, P.V., Romero, A., Xiao, Q., Ludwig, A., Jogula, S., Shilova, N.V., Singh, T., Gabba, A., Javed, B., Zhang, D., Medrano, F.J., Kaltner, H., Kopitz, J., Bovin, N.V., Wu, A.M., Klein, M.L., Percec, V., & Gabius, H. (2021). Probing sulfatide-tissue lectin recognition with functionalized glycodendrimersomes. IScience, 24(1), 101919. United States. 10.1016/j.isci.2020.101919

  • Kostina, N.Y., Wagner, A.M., Haraszti, T., Rahimi, K., Xiao, Q., Klein, M.L., Percec, V., & Rodriguez-Emmenegger, C. (2021). Unraveling topology-induced shape transformations in dendrimersomes. Soft Matter, 17(2), 254-267. England. 10.1039/d0sm01097a

  • Xu, J., Sun, Z., Zhang, C., Dellostritto, M., Lu, D., Klein, M., & Wu, X. (2021). Importance of nuclear quantum effects on the hydration of chloride ion. Physical Review Materials, 5(1). doi: 10.1103/PhysRevMaterials.5.L012801.

  • Fiorin, G., DelloStritto, M., Percec, S., & Klein, M. (2021). Shear response in crystalline models of poly(p-phenylene terephthalamide). Molecular Physics, 119(19-20). doi: 10.1080/00268976.2021.1948122.

  • Piontek, S.M., DelloStritto, M., Mandal, B., Marshall, T., Klein, M.L., & Borguet, E. (2020). Probing Heterogeneous Charge Distributions at the α-Al2O3(0001)/H2O Interface. J Am Chem Soc, 142(28), 12096-12105. United States. 10.1021/jacs.0c01366

  • Li, S., Xia, B., Javed, B., Hasley, W.D., Melendez-Davila, A., Liu, M., Kerzner, M., Agarwal, S., Xiao, Q., Torre, P., Bermudez, J.G., Rahimi, K., Kostina, N.Y., Möller, M., Rodriguez-Emmenegger, C., Klein, M.L., Percec, V., & Good, M.C. (2020). Direct Visualization of Vesicle Disassembly and Reassembly Using Photocleavable Dendrimers Elucidates Cargo Release Mechanisms. ACS Nano, 14(6), 7398-7411. United States. 10.1021/acsnano.0c02912

  • Hall, K.W., Percec, S., Shinoda, W., & Klein, M.L. (2020). Property Decoupling across the Embryonic Nucleus-Melt Interface during Polymer Crystal Nucleation. J Phys Chem B, 124(23), 4793-4804. United States. 10.1021/acs.jpcb.0c01972

  • Xiao, Q., Delbianco, M., Sherman, S.E., Perez, A.M.R., Bharate, P., Pardo-Vargas, A., Rodriguez-Emmenegger, C., Kostina, N.Y., Rahimi, K., Söder, D., Möller, M., Klein, M.L., Seeberger, P.H., & Percec, V. (2020). Nanovesicles displaying functional linear and branched oligomannose self-assembled from sequence-defined Janus glycodendrimers. Proc Natl Acad Sci U S A, 117(22), 11931-11939. United States. 10.1073/pnas.2003938117

  • DelloStritto, M., Xu, J., Wu, X., & Klein, M.L. (2020). Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations. Phys Chem Chem Phys, 22(19), 10666-10675. England. 10.1039/c9cp06821j

  • Alkhalifa, S., Jennings, M.C., Granata, D., Klein, M., Wuest, W.M., Minbiole, K.P., & Carnevale, V. (2020). Analysis of the Destabilization of Bacterial Membranes by Quaternary Ammonium Compounds: A Combined Experimental and Computational Study. Chembiochem, 21(10), 1510-1516. Germany. 10.1002/cbic.201900698

  • Yu, J., Fiorin, G., Peng, H., Klein, M., & Perdew, J. (2020). Different bonding type along each crystallographic axis: Computational study of poly(p -phenylene terephthalamide). Physical Review Materials, 4(5). doi: 10.1103/PhysRevMaterials.4.055601.

  • Remsing, R. & Klein, M. (2020). A new perspective on lone pair dynamics in halide perovskites. APL Materials, 8(5). doi: 10.1063/5.0001908.

  • Remsing, R.C. & Klein, M.L. (2020). Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon. J Phys Chem B, 124(15), 3180-3185. United States. 10.1021/acs.jpcb.0c01798

  • MacDermaid, C.M., Hall, K.W., DeVane, R.H., Klein, M.L., & Fiorin, G. (2020). Coexistence of Lipid Phases Stabilizes Interstitial Water in the Outer Layer of Mammalian Skin. Biophys J, 118(7), 1588-1601. United States. 10.1016/j.bpj.2020.01.044

  • Remsing, R.C. & Klein, M.L. (2020). Lone Pair Rotational Dynamics in Solids. Phys Rev Lett, 124(6), 066001. United States. 10.1103/PhysRevLett.124.066001

  • Hall, K.W., Sirk, T.W., Percec, S., Klein, M.L., & Shinoda, W. (2020). Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene. Polymers (Basel), 12(2). Switzerland. 10.3390/polym12020447

  • (2020). Correction for Chernov-Rogan et al., TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism. Proc Natl Acad Sci U S A, 117(4), 2226-2227. United States. 10.1073/pnas.1922373117

  • Wang, R., Carnevale, V., Klein, M.L., & Borguet, E. (2020). First-Principles Calculation of Water pKa Using the Newly Developed SCAN Functional. J Phys Chem Lett, 11(1), 54-59. United States. 10.1021/acs.jpclett.9b02913