How many solvent molecules and in what way do they interact directly with biomolecules? This is one of the most challenging questions regarding a deep understanding of biomolecular functionalism and solvation. We herein present a novel NMR spectroscopic study,...
Surface-initiated SET-LRP was used to synthesize polymer brush containing N-isopropylacrylamide and adamantyl acrylate using Cu(I)Cl/Me6-TREN as precursor catalyst and isopropanol/H2O as solvent. Different reaction conditions were explored to investigate the influence...
Quantum dynamics simulations are used to test and validate the hypothesis that enhanced electronic activity and energetic efficiency in hydrated proteins are due to water-mediated proton hopping between peptide and peptenol states. Water is thereby an integral part of...
In this study, the adsorption capacity of pure and activated carbon with regard to carbon monoxide (CO), carbon dioxide (CO2) and methane (CH4) gases at 298 K and pressure from 0.01 up to 2.0 MPa has been investigated computationally. Computational work refers to...
A new scheme is presented for the parameterization of pharmaceuticals in the context of the perturbed-chain statistical associating fluid theory (PC-SAFT). The pharmaceutical parameters are fitted to experimental solubility values in three different solvents, i.e., a...
In this study, the adsorption capacity of single-wall carbon nanotubes (SWCNTs) bundles with regard to the pure CH4, N2, CO and CO2 gases at 298K and pressure range from 0.01 up to 2.0MPa has been investigated experimentally and computationally. Experimental work...
One of the most challenging areas to which molecular simulation has contributed significantly over the last decades is without a doubt the accurate and efficient prediction of fluid phase equilibria. In this work we combine two of the most powerful methods that have...
Collagen forms a triple helix structure which consists of three tightly coiled polyproline II-type (PPII) strands with the repeating amino acid motif Xaa-Yaa-Gly, where Xaa and Yaa are often proline (Pro) and hydroxproline (Hyp), respectively. The thermal and...
Raney Nickel is a nanostructured catalyst which is used in a variety of industrial processes. It has a characteristic porous, amorphous structure. Since the structure of both the precursor alloy and the active form of Raney Nickel is determining the catalytic activity...
We investigate the binding mechanism in renin complexes, involving three drugs (remikiren, zankiren and enalkiren) and one lead compound, which was selected after screening the ZINC database. For this purpose, we used ab initio methods (the effective fragment...