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 PublicationsComplex Arrangement of Orthogonal Nanoscale Columns via a Supramolecular Orientational Memory Effect
M Peterca, MR Imam, SD Hudson, BE Partridge, D Sahoo, PA Heiney, ML Klein, V Percec ACS Nano 10: 10480−10488 (2016) Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues? SC Van Keulen, E Gianti, V Carnevale, ML Klein, U Rothlisberger, L Delemotte The Journal of Physical Chemistry B (Web: November 1, 2016) DOI:10.1021/acs.jpcb.6b08339 Self-Sorting and Coassembly of Fluorinated, Hydrogenated, and Hybrid Janus Dendrimers into Dendrimersomes Q Xiao, JD Rubien, Z Wang, EH Reed, DA Hammer, D Sahoo, PA Heiney, SS Yadavalli, M Goulian, SE Wilner, T Baumgart, SA Vinogradov, ML Klein, V Percec Journal of the American Chemical Society 138 (38): 12655-12663 (2016) Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional J Sun, RC Remsing, Y Zhang, Z Sun, A Ruzsinszky, H Peng, Z Yang, A Paul, U Waghmare, X Wu, ML Klein, JP Perdew Nature Chemistry 8: 831–836 (2016) Bioactive cell-like hybrids coassembled from (glyco) dendrimersomes with bacterial membranes Q Xiao, SS Yadavalli, S Zhang, SE Sherman, E Fiorin, L da Silva, DA Wilson, DA Hammer, S André, H-J Gabius, ML Klein, M Goulian, V Percec Proceedings of the National Academy of Sciences 113 (9): E1134-E1141 (2016) Onion-like glycodendrimersomes from sequence-defined Janus glyco-dendrimers and influence of architecture on reactivity to a lectin Q Xiao, S Zhang, Z Wang, SE Sherman, RO Moussodia, M Peterca, A Muncan, DR Williams, DA Hammer, S Vértesy, S André, H-J Gabius, ML Klein, V Percec Proceedings of the National Academy of Sciences 113 (5): 1162-1167 (2016) Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin K Elokely, P Velisetty, L Delemotte, E Palovcak, ML Klein, T Rohacs, V Carnevale Proceedings of the National Academy of Sciences 113 (2): E137-E145 (2016) |
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