Temple University cherry "T" logo

School or College Name

Search Keywords

Michael L. Klein

Profile Picture of Michael L. Klein

Michael L. Klein

  • College of Science and Technology

    • Office of the Dean

      • Dean

    • Chemistry

      • Laura H. Carnell 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

Selected Publications

Recent

  • 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., Perdew, J., Klein, M., & Wu, X. (2021). Modeling Liquid Water by Climbing up Jacob's Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials. Journal of Physical Chemistry B, 125(41), 11444-11456. doi: 10.1021/acs.jpcb.1c03884.

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

  • Anstöter, C., Dellostritto, M., Klein, M., & Matsika, S. (2021). Modeling the Ultrafast Electron Attachment Dynamics of Solvated Uracil. Journal of Physical Chemistry A, 125(32), 6995-7003. doi: 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., Eckenhoff, R., Tang, P., Carnevale, V., Klein, M., & 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. Proceedings of the National Academy of Sciences of the United States of America, 118(28). doi: 10.1073/pnas.2102285118.

  • Kostina, N.Y., Söder, D., Haraszti, T., Xiao, Q., Rahimi, K., Partridge, B., Klein, M., Percec, V., & Rodriguez-Emmenegger, C. (2021). Enhanced Concanavalin A Binding to Preorganized Mannose Nanoarrays in Glycodendrimersomes Revealed Multivalent Interactions. Angewandte Chemie - International Edition, 60(15), 8352-8360. doi: 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., Romero, A., Kaltner, H., Percec, V., & Gabius, H. (2021). From examining the relationship between (corona)viral adhesins and galectins to glyco-perspectives. Biophysical Journal, 120(6), 1031-1039. doi: 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., Colussi, D., Almi, I., Abou-Gharbia, M., Klein, M., & Elokely, K. (2021). Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and in Vitro Screening. Journal of Chemical Information and Modeling, 61(2), 1020-1032. doi: 10.1021/acs.jcim.0c01457.

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

  • Kostina, N., Wagner, A., Haraszti, T., Rahimi, K., Xiao, Q., Klein, M., Percec, V., & Rodriguez-Emmenegger, C. (2021). Unraveling topology-induced shape transformations in dendrimersomes. Soft Matter, 17(2), 254-267. doi: 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., Dellostritto, M., Mandal, B., Marshall, T., Klein, M., & Borguet, E. (2020). Probing Heterogeneous Charge Distributions at the α-Al2O3(0001)/H2O Interface. Journal of the American Chemical Society, 142(28), 12096-12105. doi: 10.1021/jacs.0c01366.

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

  • Hall, K., Percec, S., Shinoda, W., & Klein, M. (2020). Property Decoupling across the Embryonic Nucleus-Melt Interface during Polymer Crystal Nucleation. Journal of Physical Chemistry B, 124(23), 4793-4804. doi: 10.1021/acs.jpcb.0c01972.

  • Xiao, Q., Delbianco, M., Sherman, S., Perez, A.R., Bharate, P., Pardo-Vargas, A., Rodriguez-Emmenegger, C., Kostina, N., Rahimi, K., Söder, D., Möller, M., Klein, M., Seeberger, P., & Percec, V. (2020). Nanovesicles displaying functional linear and branched oligomannose self-assembled from sequence-defined Janus glycodendrimers. Proceedings of the National Academy of Sciences of the United States of America, 117(22). doi: 10.1073/pnas.2003938117.

  • Dellostritto, M., Xu, J., Wu, X., & Klein, M. (2020). Aqueous solvation of the chloride ion revisited with density functional theory: Impact of correlation and exchange approximations. Physical Chemistry Chemical Physics, 22(19), 10666-10675. doi: 10.1039/c9cp06821j.

  • Alkhalifa, S., Jennings, M., Granata, D., Klein, M., Wuest, W., Minbiole, K., & 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. doi: 10.1002/cbic.201900698.

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

  • 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). Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon. Journal of Physical Chemistry B, 124(15), 3180-3185. doi: 10.1021/acs.jpcb.0c01798.

  • MacDermaid, C., Hall, K., DeVane, R., Klein, M., & Fiorin, G. (2020). Coexistence of Lipid Phases Stabilizes Interstitial Water in the Outer Layer of Mammalian Skin. Biophysical Journal, 118(7), 1588-1601. doi: 10.1016/j.bpj.2020.01.044.

  • Remsing, R. & Klein, M. (2020). Lone Pair Rotational Dynamics in Solids. Physical Review Letters, 124(6). doi: 10.1103/PhysRevLett.124.066001.

  • Hall, K., Sirk, T., Percec, S., Klein, M., & Shinoda, W. (2020). Monodisperse polymer melts crystallize via structurally polydisperse nanoscale clusters: Insights from polyethylene. Polymers, 12(2). doi: 10.3390/polym12020447.

  • Chernov-Rogan, T., Gianti, E., Liu, C., Villemure, E., Cridland, A., Hu, X., Ballini, E., Lange, W., Deisemann, H., Li, T., Ward, S., Hackos, D., Magnuson, S., Safina, B., Klein, M., Volgraf, M., Carnevale, V., & Chen, J. (2020). Erratum: TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism (Proceedings of the National Academy of Sciences of the United States of America (2019) 116 (26008–26019) DOI: 10.1073/pnas.1913929116). Proceedings of the National Academy of Sciences of the United States of America, 117(4), 2226-2227. doi: 10.1073/pnas.1922373117.

  • Wang, R., Carnevale, V., Klein, M., & Borguet, E. (2020). First-Principles Calculation of Water p Ka Using the Newly Developed SCAN Functional. Journal of Physical Chemistry Letters, 11(1), 54-59. doi: 10.1021/acs.jpclett.9b02913.

  • Chernov-Rogan, T., Gianti, E., Liu, C., Villemure, E., Cridland, A., Hu, X., Ballini, E., Lange, W., Deisemann, H., Li, T., Ward, S., Hackos, D., Magnuson, S., Safina, B., Klein, M., Volgraf, M., Carnevale, V., & Chen, J. (2019). TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism. Proceedings of the National Academy of Sciences of the United States of America, 116(51), 26008-26019. doi: 10.1073/pnas.1913929116.

  • Yadav, V., Chakraborty, H., Klein, M., Waghmare, U., & Rao, C. (2019). Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from: Ab initio calculations. Nanoscale, 11(41), 19398-19407. doi: 10.1039/c9nr04096j.

  • Hall, K., Sirk, T., Percec, S., Klein, M., & Shinoda, W. (2019). Divining the shape of nascent polymer crystal nuclei. Journal of Chemical Physics, 151(14). doi: 10.1063/1.5123983.

  • Kostina, N., Rahimi, K., Xiao, Q., Haraszti, T., Dedisch, S., Spatz, J., Schwaneberg, U., Klein, M., Percec, V., Möller, M., & Rodriguez-Emmenegger, C. (2019). Membrane-Mimetic Dendrimersomes Engulf Living Bacteria via Endocytosis. Nano Letters, 19(8), 5732-5738. doi: 10.1021/acs.nanolett.9b02349.

  • Torre, P., Xiao, Q., Buzzacchera, I., Sherman, S., Rahimi, K., Kostina, N., Rodriguez-Emmenegger, C., Möller, M., Wilson, C., Klein, M., Good, M., & Percec, V. (2019). Encapsulation of hydrophobic components in dendrimersomes and decoration of their surface with proteins and nucleic acids. Proceedings of the National Academy of Sciences of the United States of America, 116(31), 15378-15385. doi: 10.1073/pnas.1904868116.

  • Remsing, R. & Klein, M. (2019). Halogen Bond Structure and Dynamics from Molecular Simulations. Journal of Physical Chemistry B, 123(29), 6266-6273. doi: 10.1021/acs.jpcb.9b04820.

  • Hall, K., Sirk, T., Klein, M., & Shinoda, W. (2019). A coarse-grain model for entangled polyethylene melts and polyethylene crystallization. Journal of Chemical Physics, 150(24). doi: 10.1063/1.5092229.

  • Dong, H., Zhang, Y., Song, R., Xu, J., Yuan, Y., Liu, J., Li, J., Zheng, S., Liu, T., Lu, B., Wang, Y., & Klein, M. (2019). Toward a Model for Activation of Orai Channel. IScience, 16, 356-367. doi: 10.1016/j.isci.2019.05.041.

  • Dellostritto, M., Thenuwara, A., Klein, M., & Strongin, D. (2019). Effect of Interlayer Co2+ on Structure and Charge Transfer in NiFe Layered Double Hydroxides. Journal of Physical Chemistry C, 123(22), 13593-13599. doi: 10.1021/acs.jpcc.9b01671.

  • Ning, J., Furness, J., Zhang, Y., Thenuwara, A., Remsing, R., Klein, M., Strongin, D., & Sun, J. (2019). Tunable catalytic activity of cobalt-intercalated layered MnO2 for water oxidation through confinement and local ordering. Journal of Catalysis, 374, 143-149. doi: 10.1016/j.jcat.2019.04.037.

  • Dellostritto, M., Piontek, S., Klein, M., & Borguet, E. (2019). Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al 2 O 3 (001)-H 2 O Interface. Journal of Physical Chemistry Letters, 10(9), 2031-2036. doi: 10.1021/acs.jpclett.9b00016.

  • Hall, K., Percec, S., & Klein, M. (2019). Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales. Journal of Chemical Physics, 150(11). doi: 10.1063/1.5084773.

  • Ludwig, A., Michalak, M., Xiao, Q., Gilles, U., Medrano, F., Ma, H., FitzGerald, F., Hasley, W., Melendez-Davila, A., Liu, M., Rahimi, K., Kostina, N., Rodriguez-Emmenegger, C., Möller, M., Lindner, I., Kaltner, H., Cudic, M., Reusch, D., Kopitz, J., Romero, A., Oscarson, S., Klein, M., Gabius, H., & Percec, V. (2019). Design–functionality relationships for adhesion/ growth-regulatory galectins. Proceedings of the National Academy of Sciences of the United States of America, 116(8), 2837-2842. doi: 10.1073/pnas.1813515116.

  • Buzzacchera, I., Xiao, Q., Han, H., Rahimi, K., Li, S., Kostina, N., Toebes, B., Wilner, S., Möller, M., Rodriguez-Emmenegger, C., Baumgart, T., Wilson, D., Wilson, C., Klein, M., & Percec, V. (2019). Screening Libraries of Amphiphilic Janus Dendrimers Based on Natural Phenolic Acids to Discover Monodisperse Unilamellar Dendrimersomes. Biomacromolecules, 20(2), 712-727. doi: 10.1021/acs.biomac.8b01405.

  • Remsing, R. & Klein, M. (2019). Exponential Scaling of Water Exchange Rates with Ion Interaction Strength from the Perspective of Dynamic Facilitation Theory. Journal of Physical Chemistry A, 123(5), 1077-1084. doi: 10.1021/acs.jpca.8b09667.

  • Yadavalli, S., Xiao, Q., Sherman, S., Hasley, W., Klein, M., Goulian, M., & Percec, V. (2019). Bioactive cell-like hybrids from dendrimersomes with a human cell membrane and its components. Proceedings of the National Academy of Sciences of the United States of America, 116(3), 744-752. doi: 10.1073/pnas.1811307116.

  • Wang, R., Dellostritto, M., Remsing, R., Carnevale, V., Klein, M., & Borguet, E. (2019). Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface. Journal of Physical Chemistry C. doi: 10.1021/acs.jpcc.9b03054.

  • Dellostritto, M., Klein, M., & Borguet, E. (2019). Bond-Dependent Thole Model for Polarizability and Spectroscopy. Journal of Physical Chemistry A. doi: 10.1021/acs.jpca.8b12011.

  • Sariyer, I., Gordon, J., Burdo, T., Wollebo, H., Gianti, E., Donadoni, M., Bellizzi, A., Cicalese, S., Loomis, R., Robinson, J., Carnevale, V., Steiner, J., Ozdener, M., Miller, A., Amini, S., Klein, M., & Khalili, K. (2019). Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine. Molecular Therapy. doi: 10.1016/j.ymthe.2019.10.006.

  • Rodriguez-Emmenegger, C., Xiao, Q., Kostina, N., Sherman, S., Rahimi, K., Partridge, B., Li, S., Sahoo, D., Perez, A.R., Buzzacchera, I., Han, H., Kerzner, M., Malhotra, I., Möller, M., Wilson, C., Good, M., Goulian, M., Baumgart, T., Klein, M., & Percec, V. (2019). Encoding biological recognition in a bicomponent cell-membrane mimic. Proceedings of the National Academy of Sciences of the United States of America, 116(12), 5376-5382. doi: 10.1073/pnas.1821924116.

  • Mogurampelly, S., MacDermaid, C., Percec, S., Klein, M., & Fiorin, G. (2019). Aggregation of poly(p -phenylene terephthalamide) chains: Emergence of fiber defects. Physical Review Materials, 3(1). doi: 10.1103/PhysRevMaterials.3.015602.

  • Chakraborty, H., Mogurampelly, S., Yadav, V., Waghmare, U., & Klein, M. (2018). Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets. Nanoscale, 10(47), 22148-22154. doi: 10.1039/c8nr07373b.

  • Remsing, R., Sun, J., Waghmare, U., & Klein, M. (2018). Bonding in the metallic molecular solid α-Gallium. Molecular Physics, 116(21-22), 3372-3379. doi: 10.1080/00268976.2018.1487598.

  • Kasimova, M., Yazici, A., Yudin, Y., Granata, D., Klein, M., Rohacs, T., & Carnevale, V. (2018). A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine. Journal of General Physiology, 150(11), 1554-1566. doi: 10.1085/jgp.201812124.

  • Sun, Z., Zheng, L., Chen, M., Klein, M., Paesani, F., & Wu, X. (2018). Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water. Physical Review Letters, 121(13). doi: 10.1103/PhysRevLett.121.137401.

  • Dellostritto, M., Piontek, S., Klein, M., & Borguet, E. (2018). Relating Interfacial Order to Sum Frequency Generation with Ab Initio Simulations of the Aqueous Al2O3(0001) and (112Ì?0) Interfaces. Journal of Physical Chemistry C, 122(37), 21284-21294. doi: 10.1021/acs.jpcc.8b02809.

  • Wang, Y., Yang, E., Wells, M., Bondarenko, V., Woll, K., Carnevale, V., Granata, D., Klein, M., Eckenhoff, R., Dailey, W., Covarrubias, M., Tang, P., & Xu, Y. (2018). Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites. Journal of General Physiology, 150(9), 1317-1332. doi: 10.1085/jgp.201811993.

  • Eldin, S.S., Radwan, M., Wanas, A., Habib, A., Kassem, F., Hammoda, H., Khan, S., Klein, M., Elokely, K., & Elsohly, M. (2018). Bioactivity-Guided Isolation of Potential Antidiabetic and Antihyperlipidemic Compounds from Trigonella stellata. Journal of Natural Products, 81(5), 1154-1161. doi: 10.1021/acs.jnatprod.7b00707.

  • Zhang, Z., Mogurampelly, S., Percec, S., Hu, Y., Fiorin, G., Klein, M., & Ren, S. (2018). Mechanically Strong Polymer Sheets from Aligned Ultrahigh-Molecular-Weight Polyethylene Nanocomposites. Journal of Physical Chemistry Letters, 9(10), 2652-2658. doi: 10.1021/acs.jpclett.8b00790.

  • Sahoo, D., Peterca, M., Aqad, E., Partridge, B., Klein, M., & Percec, V. (2018). Losing supramolecular orientational memory: Via self-organization of a misfolded secondary structure. Polymer Chemistry, 9(18), 2370-2381. doi: 10.1039/c8py00187a.

  • Klein, M. & Percec, V. (2018). Frontiers of Macromolecular and Supramolecular Science symposia. Polymer Chemistry, 9(18), 2355-2358. doi: 10.1039/c8py90063a.

  • Remsing, R., Klein, M., & Sun, J. (2018). Refined description of liquid and supercooled silicon from ab initio simulations. Physical Review B, 97(14). doi: 10.1103/PhysRevB.97.140103.

  • Chen, M., Zheng, L., Santra, B., Ko, H., Distasio, R., Klein, M., Car, R., & Wu, X. (2018). Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nature Chemistry, 10(4), 413-419. doi: 10.1038/s41557-018-0010-2.

  • Kasimova, M., Yazici, A., Yudin, Y., Granata, D., Klein, M., Rohacs, T., & Carnevale, V. (2018). Ion Channel Sensing: Are Fluctuations the Crux of the Matter? Journal of Physical Chemistry Letters, 9(6), 1260-1264. doi: 10.1021/acs.jpclett.7b03396.

  • Lakshmipriya, A., Chaudhary, M., Mogurampelly, S., Klein, M., & Suryaprakash, N. (2018). Intramolecular Hydrogen Bonding Appetency for Conformational Penchants in Oxalohydrazide Fluoro Derivatives: NMR, MD, QTAIM, and NCI Studies. Journal of Physical Chemistry A, 122(10), 2703-2713. doi: 10.1021/acs.jpca.8b00913.

  • Attanayake, N., Thenuwara, A., Patra, A., Aulin, Y., Tran, T., Chakraborty, H., Borguet, E., Klein, M., Perdew, J., & Strongin, D. (2018). Effect of Intercalated Metals on the Electrocatalytic Activity of 1T-MoS2 for the Hydrogen Evolution Reaction. ACS Energy Letters, 3(1), 7-13. doi: 10.1021/acsenergylett.7b00865.

  • Xiao, Q., Ludwig, A., Romanò, C., Buzzacchera, I., Sherman, S., Vetro, M., Vértesy, S., Kaltner, H., Reed, E., Möller, M., Wilson, C., Hammer, D., Oscarson, S., Klein, M., Gabius, H., & Percec, V. (2018). Exploring functional pairing between surface glycoconjugates and human galectins using programmable glycodendrimersomes. Proceedings of the National Academy of Sciences of the United States of America, 115(11), E2509-E2518. doi: 10.1073/pnas.1720055115.

  • Osman, A.G., Elokely, K., Yadav, V., Carvalho, P., Radwan, M., Slade, D., Gul, W., Khan, S., Dale, O., Husni, A., Klein, M., Cutler, S., Ross, S., & ElSohly, M. (2018). Bioactive products from singlet oxygen photooxygenation of cannabinoids. European Journal of Medicinal Chemistry, 143, 983-996. doi: 10.1016/j.ejmech.2017.11.043.

  • Zhang, Z., Remsing, R., Chakraborty, H., Gao, W., Yuan, G., Klein, M., & Ren, S. (2018). Light-induced dilation in nanosheets of charge-transfer complexes. Proceedings of the National Academy of Sciences of the United States of America, 115(15), 3776-3781. doi: 10.1073/pnas.1800234115.

  • Debenedetti, P. & Klein, M. (2017). Chemical physics of water. Proceedings of the National Academy of Sciences of the United States of America, 114(51), 13325-13326. doi: 10.1073/pnas.1719350115.

  • Xi, E., Venkateshwaran, V., Li, L., Rego, N., Patel, A., Garde, S., & Klein, M. (2017). Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context. Proceedings of the National Academy of Sciences of the United States of America, 114(51), 13345-13350. doi: 10.1073/pnas.1700092114.

  • Xu, B., Chakraborty, H., Yadav, V., Zhang, Z., Klein, M., & Ren, S. (2017). Tunable two-dimensional interfacial coupling in molecular heterostructures. Nature Communications, 8(1). doi: 10.1038/s41467-017-00390-1.

  • Xu, B., Chakraborty, H., Yadav, V., Zhang, Z., Klein, M., & Ren, S. (2017). Erratum: Author Correction: Tunable two-dimensional interfacial coupling in molecular heterostructures (Nature communications (2017) 8 1 (312)). Nature Communications, 8(1), 1699. doi: 10.1038/s41467-017-01767-y.

  • Kopitz, J., Xiao, Q., Ludwig, A., Romero, A., Michalak, M., Sherman, S., Zhou, X., Dazen, C., Vértesy, S., Kaltner, H., Klein, M., Gabius, H., & Percec, V. (2017). Reaction of a Programmable Glycan Presentation of Glycodendrimersomes and Cells with Engineered Human Lectins To Show the Sugar Functionality of the Cell Surface. Angewandte Chemie - International Edition, 56(46), 14677-14681. doi: 10.1002/anie.201708237.

  • Chen, M., Ko, H., Remsing, R., Andrade, M.C., Santra, B., Sun, Z., Selloni, A., Car, R., Klein, M., Perdew, J., & Wu, X. (2017). Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America, 114(41), 10846-10851. doi: 10.1073/pnas.1712499114.

  • Sun, Z., Chen, M., Zheng, L., Wang, J., Santra, B., Shen, H., Xu, L., Kang, W., Klein, M., & Wu, X. (2017). X-ray absorption of liquid water by advanced ab initio methods. Physical Review B, 96(10). doi: 10.1103/PhysRevB.96.104202.

  • Remsing, R. & Klein, M. (2017). Solvation dynamics in water confined within layered manganese dioxide. Chemical Physics Letters, 683, 478-482. doi: 10.1016/j.cplett.2017.02.082.

  • Xiao, Q., Sherman, S., Wilner, S., Zhou, X., Dazen, C., Baumgart, T., Reed, E., Hammer, D., Shinoda, W., Klein, M., & Percec, V. (2017). Janus dendrimersomes coassembled from fluorinated, hydrogenated, and hybrid Janus dendrimers as models for cell fusion and fission. Proceedings of the National Academy of Sciences of the United States of America, 114(34), E7045-E7053. doi: 10.1073/pnas.1708380114.

  • Remsing, R., Klein, M., & Sun, J. (2017). Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation. Physical Review B, 96(2). doi: 10.1103/PhysRevB.96.024203.

  • Keulen, S.V., Gianti, E., Carnevale, V., Klein, M., Rothlisberger, U., & Delemotte, L. (2017). Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues? Journal of Physical Chemistry B, 121(15), 3340-3351. doi: 10.1021/acs.jpcb.6b08339.

  • Carnevale, V. & Klein, M. (2017). Small molecule modulation of voltage gated sodium channels. Current Opinion in Structural Biology, 43, 156-162. doi: 10.1016/j.sbi.2017.02.002.

  • Jishkariani, D., MacDermaid, C., Timsina, Y., Grama, S., Gillani, S., Divar, M., Yadavalli, S., Moussodia, R., Leowanawat, P., Camacho, A., Walter, R., Goulian, M., Klein, M., & Percec, V. (2017). Self-interrupted synthesis of sterically hindered aliphatic polyamide dendrimers. Proceedings of the National Academy of Sciences of the United States of America, 114(12), E2275-E2284. doi: 10.1073/pnas.1700922114.

  • Xu, B., Chakraborty, H., Remsing, R., Klein, M., & Ren, S. (2017). A Free-Standing Molecular Spin–Charge Converter for Ubiquitous Magnetic-Energy Harvesting and Sensing. Advanced Materials, 29(8). doi: 10.1002/adma.201605150.

  • Kang, Q., Vernisse, L., Remsing, R., Thenuwara, A., Shumlas, S., McKendry, I., Klein, M., Borguet, E., Zdilla, M., & Strongin, D. (2017). Effect of interlayer spacing on the activity of layered manganese oxide bilayer catalysts for the oxygen evolution reaction. Journal of the American Chemical Society, 139(5), 1863-1870. doi: 10.1021/jacs.6b09184.

  • Delemotte, L., Keulen, S.v., Roethlisberger, U., Gianti, E., Carnevale, V., & Klein, M.L. (2017). Does Proton Conduction in the Voltage-Gated Proton Channel hH(V)1 Involve Grotthus Hopping via Acidic Residues? BIOPHYSICAL JOURNAL, 112(3), 163A-164A. 10.1016/j.bpj.2016.11.899

  • Bejagam, K.K., Remsing, R.C., Klein, M.L., & Balasubramanian, S. (2017). Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19(1), 258-266. 10.1039/c6cp06742e

  • Yadav, V. & Klein, M. (2017). Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics. Physical Chemistry Chemical Physics, 19(20), 12868-12875. doi: 10.1039/c7cp00690j.

  • Remsing, R., Waghmare, U., & Klein, M. (2017). Thermal Ripples in Model Molybdenum Disulfide Monolayers. Zeitschrift Fur Anorganische Und Allgemeine Chemie, 643(2), 152-154. doi: 10.1002/zaac.201600373.