Specialties
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Biography
InterestsMy research group use theoretical and computational methods to study solids, liquids and assemblies of macromolecules, including those relevant to living organisms. Over the past five decades we have developed methodologies and carried out simulations to understand the dynamical behavior of solids and liquids, the structure of water and organic solutions, the phase behavior of surfactants and biological lipids, and the dynamics of proteins and other biological macromolecules.
Select PublicationsProbing the Gold/Water Interface with Surface-Specific Spectroscopy
SM Piontek, D Naujoks, T Tabassum, MJ DelloStritto, M Jaugstetter, P Hosseini, M Corva, A Ludwig, K Tschulik, ML Klein, PB Petersen ACS Physical Chemistry Au (2023) Adaptive insertion of a hydrophobic anchor into a poly (ethylene glycol) host for programmable surface functionalization S Zhang, W Li, J Luan, A Srivastava, V Carnevale, ML Klein, J Sun, D Wang, SP Teora, SJ Rijpkema, JD Meeldijk, DA Wilson Nature Chemistry (2022) https://doi.org/10.1038/s41557-022-01090-0 Dissolving salt is not equivalent to applying a pressure on water C Zhang, S Yue, AZ Panagiotopoulos, ML Klein, X Wu Nature Communications 13 (1): 1-6 (2022) Co-assembly of liposomes, Dendrimersomes, and Polymersomes with amphiphilic Janus dendrimers conjugated to Mono-and Tris-Nitrilotriacetic Acid (NTA, TrisNTA) enhances protein recruitment Q Xiao, N Rivera-Martinez, CJ Raab, JG Bermudez, MC Good, ML Klein, V Percec Giant 9: 100089 (2022) Understanding the Dynamics of the Structural States of Cannabinoid Receptors and the Role of Different Modulators A Manandhar, MH Haron, ML Klein, K Elokely Life 12 (12): 2137 (2022) SPICA Force Field for Proteins and Peptides S Kawamoto, H Liu, Y Miyazaki, S Seo, M Dixit, R DeVane, C MacDermaid, G Fiorin, ML Klein, W Shinoda Journal of Chemical Theory and Computation 18 (5): 3204-3217 (2022) Superhydrophilicity of α-alumina surfaces results from tight binding of interfacial waters to specific aluminols R Wang, Y Zou, RC Remsing, NO Ross, ML Klein, V Carnevale, E Borguet Journal of Colloid and Interface Science 628(Pt A): 943-954 (2022) Modeling liquid water by climbing up Jacob’s ladder in density functional theory facilitated by using deep neural network potentials C Zhang, F Tang, M Chen, J Xu, L Zhang, DY Qiu, JP Perdew, ML Klein, X Wu The Journal of Physical Chemistry B 125 (41): 11444-11456 (2021) Enhanced concanavalin A binding to preorganized mannose nanoarrays in glycodendrimersomes revealed multivalent interactions N Yu. Kostina, D Söder, T Haraszti, Q Xiao, K Rahimi, BE Partridge, ML Klein, V Percec, C Rodriguez‐Emmenegger Angewandte Chemie 133 (15): 8433-8441 (2021) Regulation and drug modulation of a voltage-gated sodium channel: Pivotal role of the S4–S5 linker in activation and slow inactivation J Xiao, V Bondarenko, Y Wang, A Suma, M Wells, Q Chen, T Tillman, Y Luo, BW Yu, WP Dailey, R Eckenhoff, P Tang, V Carnevale, ML Klein, Y Xu Proceedings of the National Academy of Sciences 118 (28): e2102285118 (2021) |
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