The disadvantage of the matrix graph representation is that its size grows quadratically with the system size and the matrix itself is not permutation invariant with respect to the atomic order. Interchanging atoms is equivalent to interchanging rows and columns in the adjacency matrix, resulting in...
Ultra-tight binding is usually observed for proteins associating with rigidified molecules. Previously, we demonstrated that femtomolar binders derived from the Armadillo repeat proteins (ArmRPs) can be designed to interact very tightly with fully flexib
Most likely, these small periods are associated with packing of different conformers that are known32 to exist in dimer materials similar to M1 and M2. The energy difference between the conformers is very small32; thus, some of them might form twist-bend structures with the period different ...
The ML maps can also be used to find the minimum energy configuration. The total energy is minimized as the geometry varies with respect to both bond lengths and angles. For optimization, we use Powell’s method40, which requires a starting point and an evaluation function to be minimized. ...
Maturation of HIV-1 particles encompasses a complex morphological transformation of Gag via an orchestrated series of proteolytic cleavage events. A longstanding question concerns the structure of the C-terminal region of CA and the peptide SP1 (CA–SP1)
The resulting hierarchical structure was reported not to be suitable for boiling applications, as lower HTC and decreased number of nucleation sites were reported with respect to bare copper despite the increase in roughness by an order of magnitude due to the presence of microballs [23]. It ...
The complexation of (3aR,7aR)-N-(3,5-bis(trifluoromethyl)phenyl)octahydro-2H-benzo[d]imidazol-2-imine (BTI), as a guest, to ethane-bridged bis(zinc octaethylporphyrin), bis(ZnOEP), as a host, has been studied by means of ultraviolet-visible (UV-Vis) and circular dichroism (CD) abs...
GSK-3β, IKK-β, and ROCK-1 kinases are implicated in the pathomechanism of Alzheimer’s disease due to their involvement in the misfolding and accumulation of amyloid β (Aβ) and tau proteins, as well as inflammatory processes. Among these kinases, GSK-3β plays the most crucial role....