My 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.
From Examining the Relationship between (Corona) Viral Adhesins and Galectins to Glyco-Perspectives
ML Klein, A Romero, H Kaltner, V Percec, HJ Gabius
Biophysical Journal (2021)
Direct visualization of vesicle disassembly and reassembly using photocleavable dendrimers elucidates cargo release mechanisms
S Li, B Xia, B Javed, WD Hasley, et al.
ACS Nano 14 (6): 7398–7411 (2020)
Property decoupling across the embryonic nucleus–melt interface during polymer crystal nucleation
KW Hall, S Percec, W. Shinoda, ML Klein
Journal of Physical Chemistry B, 124 (23): 4793–4804 (2020)
Nanovesicles displaying functional linear and branched oligomannose self-assembled from sequence-defined Janus glycodendrimers
Q Xiao, M Delbianco, SE Sherman, AMR Perez, et al.
Proceedings National Academy of Sciences USA 117 (22): 11931–11939 (2020)
Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations
M DelloStritto, J Xu, X Wu, ML Klein
Physical Chemistry Chemical Physics 22 (19): 10666–10675 (2020)
Lone pair rotational dynamics in solids
RC Remsing, ML Klein
Physical Review Letters 124 (6): 066001 (2020)