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D. functional theory methods in combination with vibrational spectroscopy are used to investigate possible variants of mol. structure of the ion pairs of several imidazolium-based ionic liqs. (ILs). Multiple stable structures are detd. with the anion posit ...
Aspects of conformational transitions, folding, and misfolding of peptides and proteins have recently taken center stage in various domains at the interface of chemistry, biology, and medicine because of their impact on protein misfolding diseases. Due to ...
The elastic properties of rod-coil diblock copolymer poly(styrene-d8)-b-poly(γ-benzyl L-glutamate) (PSd-b-PBLG) rod-coil diblock copolymer solutions were investigated using small-angle neutron scattering (SANS). PBLG is known to undergo a transition from a ...
The foundations for fluorescence correlation spectroscopy (FCS) were already laid in the early 1970s, but this technique did not become widely used until single-molecule detection was established almost 20 years later with the use of diffraction-limited co ...
We present here ultraviolet and infrared spectra of protonated aromatic amino acids in a cold, 22-pole ion trap. Ultraviolet photofragmentation spectra of protonated tyrosine and phenylalanine show vibronically resolved bands corresponding to different sta ...
By introducing a photolabile group in the Watson-Crick base-pairing site of a guanosine residue, a bistable 20-base RNA sequence was forced into a less stable conformation. A single laser pulse released the native sequence, and the subsequent refolding equ ...
We present mol. dynamics simulations of bovine rhodopsin in a membrane mimetic environment based on the recently refined x-ray structure of the pigment. The interactions between the protonated Schiff base and the protein moiety are explored both with the c ...
The range of chem. problems that are directly accessible to first-principles mol. dynamics simulations based on d. functional theory is extended with a novel method apt to accelerate rare reactive events. The introduction of a finite electronic temp. withi ...
Solid epoxy resins are produced at Vantico SA by catalyzed reactions of a low-mol. wt. liq. resin (RBL) with bisphenol A (BPA). These reactions lead to solid epoxy resins, which are used in surface coatings or adhesives. The chain lengthening step (advance ...
An aq. soln. of peroxynitrous acid has been studied using first-principles mol. dynamics simulations based on d. functional theory. The relative Helmholtz energies of different conformers have been detd. via thermodn. integration with constraints. At contr ...
