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cond-mat.soft2023
Molecular Dynamics Simulation of Apolipoprotein E3 Lipid Nanodiscs
Patrick Allen, Adam C. Smith, Vernon Benedicto +3
Nanodiscs are binary discoidal complexes of a phospholipid bilayer circumscribed by belt-like helical scaffold proteins. Using coarse-grained and all-atom molecular dynamics simula…
physics.chem-ph2023
Ab initio simulation of the ultrafast circular dichroism spectrum of provitamin D ring-opening
Enrico Tapavicza, Trevor Reutershan, Travis Thompson
We present a method to simulate ultrafast pump-probe time-resolved circular dichroism (TRCD) spectra based on time-dependent density functional theory trajectory surface hopping. T…