Molecular dynamics simulation of hexamine and suberic acid
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Portlandite is an important constituent of cementitious materials. Consequently the growth of portlandite is of great interest to fully understand the hydration of cement, a process still posing many scientific challenges. In this paper the growth of portl ...
We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and compu ...
The comparable order of magnitude between interatomic distances in a crystal and the wavelength of X-rays make X-ray crystallography the ideal analytical tool to gain insight into the structure of crystalline material, including biomolecules. Nevertheless, ...
The macroscopic strength of metals is determined by the dislocation arrangements that are formed when dislocations slip in the crystal lattice in response to the applied stress. Despite the extensive research carried out, the transition from uniform to non ...
Recent crystal structures of G-protein-coupled receptors (GPCRs) have revealed ordered internal water molecules, raising questions about the functional role of those waters for receptor activation that could not be answered by the static structures. Here, ...
The steroid hormone 17α-hydroxylprogesterone (17-OHP) is a biomarker for congenital adrenal hyperplasia and hence there is considerable interest in sensor development towards this compound. We used computational protein design to generate protein models wi ...
In recent years quantum antiferromagnets with an intrinsically disordered (“spin liquid”) ground state and an energy gap in the spin excitation spectrum have received a great deal of attention. In search for new experimental realizations of spin-ladder and ...
Metallo-beta-lactamases (M beta Ls) are Zn(II)-based bacterial enzymes that hydrolyze beta-lactam antibiotics, hampering their beneficial effects. In the most relevant subclass (B1), X-ray crystallography studies on the enzyme from point to either two zinc ...
A protocol for the ab initio crystal structure determination of powdered solids at natural isotopic abundance by combining solid-state NMR spectroscopy, crystal structure prediction, and DFT chemical shift calculations was evaluated to determine the crysta ...
Aerolysin is the founding member of a superfamily of (beta-pore-forming toxins whose pore structure is unknown. We have combined X-ray crystallography, cryo-EM, molecular dynamics and computational modeling to determine the structures of aerolysin mutants ...