Now showing items 1-3 of 3
Orthogonal Bodipy Trimers As Photosensitizers For Photodynamic Action
(Amer Chemical Soc, 2016)
Orthogonally linked BODIPY units shale exceptional intersystem crossing efficiencies. We now report orthogonal BODIPY trimers with strong absorption in the visible region and high singlet oxygen generation capability. The ...
Sampling Of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics
(Amer Chemical Soc, 2013)
We compare the efficiency of multicanonical and replica exchange molecular dynamics for the sampling of folding/unfolding events in simulations of proteins with end-to-end beta-sheet. In Go-model simulations of the 75-residue ...
Theoretical Investigation Of The Anti-Parkinson Drug Rasagiline And Its Salts: Conformations And Infrared Spectra
The conformational analysis of rasagiline [N-propargyl-1(R)-aminoindan] was performed by the density functional theory (DFT) B3LYP method using the 6-31++G (d,p) basis set. A single point energy calculations based on the ...