On the Solvation Properties of Menthol-Thymol Mixtures. A Molecular Dynamics Investigation.

Using classical molecular dynamics, we have investigated the solvation of catechol, resorcinol, hydroquinone and 1,4-benzoquinone at infinite dilution, in a series of menthol - thymol mixtures in which the molar fraction of thymol (x) has been increased by steps of 0.1, from 0 (pure menthol) to 1 (pure thymol). The evolution of the solvation shell around the solutes reveals that when x is increased, the average number of hydrogen bonds (HB) where the solute acts as HB acceptor (HBA) and the solvent as HB donor (HBD) increases, while the amount of HB, in which the solute acts as HBD and the solvent as HBA, decreases.

The importance of the PapR C-terminus and amide protons in mediating quorum sensing in Bacilluscereus.

The opportunistic human pathogen Bacillus cereus controls the expression of key infection-promoting phenotypes using bacterial quorum sensing (QS). QS signal transduction within the species is controlled by an autoinducing peptide, PapR, and its cognate receptor, PlcR, indicating that the PlcR:PapR interface is a prime target for QS inhibitor development. The C-terminal region of the peptide (PapR; ADLPFEF) has been successfully employed as a scaffold to develop potent QS modulators.

Optimizing CSP1 analogs for modulating quorum sensing in with bulky, hydrophobic nonproteogenic amino acid substitutions.

The prompt appearance of multiantibiotic-resistant bacteria necessitates finding alternative treatments that can attenuate bacterial infections while minimizing the rate of antibiotic resistance development. , a notorious human pathogen, is responsible for severe antibiotic-resistant infections. Its pathogenicity is influenced by a cell-density communication system, termed quorum sensing (QS).

Harnessing Multiple, Nonproteogenic Substitutions to Optimize CSP:ComD Hydrophobic Interactions in Group 1 Streptococcus pneumoniae.

Streptococcus pneumoniae (pneumococcus) is a human pathobiont that causes drastic antibiotic-resistant infections and is responsible for millions of deaths universally. Pneumococcus pathogenicity relies on the competence-stimulating peptide (CSP)-mediated quorum-sensing (QS) pathway that controls competence development for genetic transformation and, consequently, the spread of antibiotic resistance and virulence genes. Modulation of QS in S.

Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents?

In recent years, molecular dynamic simulations on choline chloride based deep eutectic solvents (DES) have flourished. Most of these studies point to the fact that in order to accurately reproduce dynamical properties of the latter using a fixed-charge atomistic force field (FF) one has to resort to charge scaling. In this work, we propose an alternative to charge scaling and show that the sole refinement of the Lennard-Jones parameters of the oxygen and hydrogen of the hydroxyl function in the GAFF v2.