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Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra
A direct transfer of Cartesian molecular force fields (FF) and electric property tensors is tested on model systems and compared to transfer in internal coordinates with an aim to improve simulationExpand
Calcium-Driven Folding of RTX Domain β-Rolls Ratchets Translocation of RTX Proteins through Type I Secretion Ducts.
Successive Ca(2+)-dependent and cosecretional acquisition of a functional RTX toxin structure in the course of T1SS-mediated translocation, through RTX domain folding from the C-terminal cap toward the N terminus, sets a paradigm that opens for design of virulence inhibitors of major pathogens. Expand
Urea and guanidinium induced denaturation of a Trp-cage miniprotein.
Using a combination of experimental techniques and molecular dynamics simulations, an extensive study of denaturation of the Trp-cage miniprotein by urea and guanidinium points to simple, two-state unfolding process. Expand
Lasioglossins: Three Novel Antimicrobial Peptides from the Venom of the Eusocial Bee Lasioglossum laticeps (Hymenoptera: Halictidae)
Three novel structurally related pentadecapeptides, named lasioglossins, were isolated from the venom of the eusocial bee Lasioglossum laticeps and exhibited potent antimicrobial activity against both Gram‐positive and Gram‐negative bacteria, low haemolytic and mast cell degranulation activity, and a potency to kill various cancer cells in vitro. Expand
Melectin: A Novel Antimicrobial Peptide from the Venom of the Cleptoparasitic Bee Melecta albifrons
The results of biological testing suggest that a Pro kink in the α‐helical structure of melectin plays an important role in selectivity for bacterial cells. Expand
Multimerization rules for G-quadruplexes
This study investigated the ability of all possible variants of the central tetrad in a monomeric, parallel-strand G-quadruplex to form higher-order structures, and found that some mutants could also form heteromultimers, and a second screen was performed to characterize the sequence requirements of these structures. Expand
PIP2 and PIP3 interact with N-terminus region of TRPM4 channel.
The binding site of PIP2 and its structural analogue PIP3 in the E733-W772 proximal region of the TRPM4 N-terminus was characterized via biophysical and molecular modeling methods and provided new insight into the ligand binding domains of theTRPM4 channel. Expand
Effect of palmitoylated prolactin-releasing peptide on food intake and neural activation after different routes of peripheral administration in rats
The lipidization of neuropeptide prolactin-releasing peptide (PrRP) was applied and it was demonstrated that palm-PrRP influenced food intake even in free fed rats and could have a potential as an antiobesity drug when its s.c. or s.v. application would be improved. Expand
New potent antimicrobial peptides from the venom of Polistinae wasps and their analogs
Four new peptides of the mastoparan family synthesized and tested for antimicrobial potency against Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa showed that the peptides might adopt alpha-helical conformation in such anisotropic environments. Expand
Coiled coil peptides as universal linkers for the attachment of recombinant proteins to polymer therapeutics.
This approach offers a well-defined, specific, and nondestructive universal method for the preparation of protein (antibody)-targeted polymer drug and gene carriers designed for cell-specific delivery. Expand