We have applied molecular dynamics to calculate thermodynamic and transport properties of a set 19 room-temperature ionic liquids. Since accurately simulating the thermophysical solvents strongly depends upon force field choice, we tested accuracy general AMBER field, without refinement, for case Electrostatic point charges were developed using ab initio calculations charge scaling factor 0.8 more predict dynamic properties. The density, heat capacity, molar enthalpy vaporization,...

We have discovered that a family 11 xylanase from Trichoderma longibrachiatum maintains significant activity in low concentrations of the ionic liquids (IL) 1-ethyl-3-methyl-imidazolium acetate ([EMIM][OAc]) or ethyl sulfate ([EMIM][EtSO4]) water. In order to understand mechanisms by which affect xylanase, we conducted molecular dynamics simulations enzyme various cosolvent. The show higher liquid correlate with less deviation starting crystallographic structure. Dynamic motion protein is...

Silaffins, long chain polyamines, and other biomolecules found in diatoms are involved the assembly of a large number silica nanostructures under mild, ambient conditions. Nanofabrication researchers have sought to mimic diatom's biosilica production capabilities by engineering proteins resemble aspects naturally occurring biomolecules. Such mimics can produce monodisperse nanospheres, but vitro variety intricate that compose diatom frustule is not yet possible. In this study we demonstrate...

Abstract The silaffin peptide R5 is instrumental to the mineralization of silica cell walls diatom organisms. also widely employed in biotechnology, for example, encapsulation enzymes and fusion proteins tissue regeneration. Despite its scientific technological importance, interfacial structure during precipitation remains poorly understood. We herein elucidate conformation active form within sheets by interface‐specific vibrational spectroscopy combination with molecular dynamics...

Biomimetic silica sheets synthesized by synthetic leucine–lysine peptides with different foldings from tetramethyl orthosilicate are presented. The nanometer-thin and micrometer-size stable self-supported. Moreover, the morphology of is controlled secondary structure when interacting silica. As a service to our authors readers, this journal provides supporting information supplied authors. Such materials peer reviewed may be re-organized for online delivery, but not copy-edited or typeset....

Ionic liquid (IL) containing solvents can change the structure, dynamics, function, and stability of proteins. In order to investigate mechanisms by which ILs induce structural changes in a large multidomain protein, we study interactions human serum albumin (HSA) with two different ILs, 1-butyl-3-methylimidazolium tetrafluoroborate choline dihydrogen phosphate. Root mean square deviation fluctuation calculations indicate that high concentrations mixtures water lead protein structures remain...

This work describes the synthesis and characterization of metal-surfactant complexes. Dioctyl sulfosuccinate dodecylbenzenesulfonate are associated with multivalent aluminum, iron, vanadium ions using an ion exchange reaction. The metal complexes dispersible in various organic solvents. In solvents low polarity, form "inverse" macromolecular structures multiple ions. contrast, alcohols, complex size is reduced, showing a more disperse conformation. surfactant still strongly bonded to each...

N‐terminal acetylation is a commonly used modification technique for synthetic peptides, mostly applied reasons of enhanced stability, and in many cases regarded as inconsequential. In engineered biosilification – the controlled deposition silica nanotechnology applications by designed peptides charged groups often play deciding role. Here we report that changing charge 14‐amino acid leucine–lysine (LK) peptide dramatically changes morphology precipitated biosilica; acetylated LK produce...

An atomistically detailed picture of protein folding at interfaces can effectively be obtained by comparing interface-sensitive spectroscopic techniques to molecular simulations. Here, we present an extensive evaluation the capability contemporary force fields model air-water with a general scheme for sampling and reweighting theoretical conformational ensembles interfacial peptides. Force field combinations CHARMM22*/TIP3P AMBER99SB*-ILDN/SPC/E were found reproduce experimental observations best.

Pinholin S2168 is a viral integral membrane protein whose function to form nanoscopic "pinholes" in bacterial cell membranes induce lysis as part of the replication cycle. can transition from an inactive active conformation by exposing transmembrane domain (TMD1) extracellular fluid. Upon activation, several copies assemble via interactions among second (TMD2) single pore, thus hastening and escape. The following experiments provide conformational descriptors pinholin states elucidate...

Henry’s law describes the vapor‐liquid equilibrium for dilute gases dissolved in a liquid solvent phase. Descriptions of allow design improved separations food and beverage industry. The consumer experience taste odor are greatly affected by vapor phase behavior organic compounds. This study presents machine learning (ML) based model that allows quick, accurate predictions constants (kH) many common Users input only Simplified Molecular‐Input Line‐Entry System (SMILES) string or English...

Staphylococcus aureus (S. aureus) is a potentially pathogenic bacterium that commonly colonizes surfaces through the formation of biofilms. Silica glass common material in built environment, especially laboratory and medical spaces. The chemical physical mechanisms by which S. initially adheres to are unclear. In this study, adsorption several biofilm associated compounds on silica probed using molecular dynamics simulations. Model containing phosphorylated backbone, N-acetylglucosamine...

α-Synuclein (αSyn), an intrinsically disordered protein implicated in Parkinson's disease, is potentially thought to initiate aggregation through binding cellular membranes. Previous studies have suggested that anionic membrane charge necessary for this binding. However, these largely focus on unmodified αSyn, while nearly all αSyn the body N-terminally acetylated (NTA). NTA dramatically shifts narrative by diminishing αSyn's reliance Instead, we demonstrate packing defects are dominant...

Abstract Das Silaffin‐Peptid R5 spielt eine entscheidende Rolle bei der Mineralisation Silikatzellwände von Diatomeen. Peptid ist außerdem weit verbreitet in Biotechnologie, z. B. Verkapselung Enzymen und für Fusionsproteine beschleunigte Wundheilung. Trotz seiner wissenschaftlichen technologischen Bedeutung die Struktur an Grenzfläche während Silikatausfällung nur wenig verstanden. Wir untersuchen hier Konformation des Peptids durch grenzflächenspezifische Schwingungsspektroskopie...

In water, the surfactant dioctyl sulfosuccinate (Aerosol-OT or AOT) exhibits diverse aggregate structures, ranging from micelles to lamella. An atomic-level understanding, however, of formation and structure these aggregates is lacking. Herein, using atomistic molecular dynamics (MD) with microsecond-long simulations, self-assembly AOT in water studied for concentrations 1, 7.2, 20 wt % at 293 K 7.2 353 K. Assembly proceeds through stepwise association dissociation single molecules, fusion...