In this work, COSMO-SAC was used to calculate infinite dilution activity coefficients (??) of carotenoids in CO2+ethanol mixtures as a theoretical approach evaluate the effect solvent composition on solute solubility. an experimental approach, central composite design employed use supercritical extract chlorophylls and from microalga Chlorella sorokiniana. The carotenoid profiles extracts were ...

Equilibrium constants, together with kinetic rate constants of binding, are key factors in the efficacy and safety of drug compounds, informing drug design. However, the association pathways of protein-ligand binding, which contribute to their kinetic behaviors, are little understood. In this work, we used unbiased all-atom molecular dynamics (MD) simulations with an explicit solvent model to s...

In protein structures the peptide bond is found to be in trans conformation in the majority of the cases. Only a small fraction of peptide bonds in proteins is reported to be in cis conformation. Most of these instances (>90%) occur when the peptide bond is an imide (X-Pro) rather than an amide bond (X-nonPro). Due to the implication of cis/trans isomerization in many biologically significant p...

Positive selection has been shown to be pervasive in sex-related proteins of many metazoan taxa. However, we are only beginning to understand molecular evolutionary processes on the lineage to humans. To elucidate the evolution of proteins involved in human reproduction, we studied the sequence evolution of MAM domains of the sperm-ligand zonadhesin in respect to single amino acid sites, solven...

Phylogenetic profiling of amino acid substitution patterns in proteins has led many to conclude that most structural information is carried by interior core residues that are solvent inaccessible. This conclusion is based on the observation that buried residues generally tolerate only conserved sequence changes, while surface residues allow more diverse chemical substitutions. This notion is no...

The frustrated Lewis pair (FLP) derived from 2,6-lutidine and B(C6F5)3 is shown to mediate the catalytic hydrogenation of CO2 using H2 as reductant a silylhalide an oxophile. nature products can be controlled with judicious selection solvent. In this fashion, metal-free catalysis affords avenues selective formation disilylacetal (R3SiOCH2OSiR3), methoxysilane (R3SiOCH3), methyliodide (CH3I) met...

An approach for screening solvent systems PSCs to substitute REACH restricted DMF with no loss in device performance.