In spite of the biological importance binding Zn2+, Ca2+, and Mg2+ to carboxylate group, cation-acetate affinities modes remain actively debated. Here, we report first use Raman multivariate curve resolution (Raman-MCR) vibrational spectroscopy obtain self-consistent free bound metal acetate spectra one-to-one constants, without need invoke any a priori assumptions regarding shapes corresponding bands. The experimental results, combined with classical molecular dynamics simulations force...

All conformers and anomeric forms of sugars in solutions together with the surrounding waters need to be averaged for reliable simulations vibrational spectra.

The oligomeric state of the storage form human insulin in pancreas, which may be affected by several endogenous components β-cell granules such as arginine, is not known. Here, effect arginine on oligomerization investigated independently protein crystallography, molecular dynamics simulations, and capillary electrophoresis. combined results point to a strong ionic strength assembly. Molecular simulations electrophoretic measurements at low/mM salt concentrations show no significant...

Sugars are crucial components in biosystems and industrial applications. In aqueous environments, the natural state of short saccharides or charged glycosaminoglycans is floating wiggling solution. Therefore, tools to characterize their structure a native environment but not always available. Here, we show that combination Raman/ROA and, on occasions, NMR experiments with Molecular Dynamics (MD) Quantum Mechanics (QM) viable method gain insights into structural features sugars solutions....

Determining the structure of saccharides in their native environment is crucial to understanding function and more accurately targeting utilization. Nuclear magnetic resonance observables such as nuclear Overhauser effect or spin-spin coupling constants are routinely utilized study water environment. However, while highly sensitive local environment, chemical shifts mostly overlooked, despite being commonly measured for compounds identification. Although carry considerable structural...

8-Oxoguanine is one of the key products indirect radiation damage to DNA by reactive oxygen species. Here, we describe ionization this damaged nucleobase and corresponding nucleoside nucleotide in aqueous phase, modeled nonequilibrium polarizable continuum model, establishing their lowest vertical energies 6.8-7.0 eV. We thus confirm that 8-oxoguanine has even lower energy than parental guanine, which canonical with energy. Therefore, it can act as a trap for cationic hole formed ionizing...

Poly-N-isopropylacrylamide (PNIPAM) is a thermoresponsive polymer, an essential building block of large family soft smart materials. In neat water it undergoes upon heating at $\approx$305K phase transition from swollen to collapsed state. This interesting polymer behavior has been subject number computer modelling studies, mostly described with original OPLS force field suggested in the first works, where qualitatively correct was observed. Nevertheless, employing converged replica exchange...

Raman optical activity (ROA) is pursued as a promising method for structural analyses of sugars in aqueous solutions. In the present study, experimental and ROA spectra glucose sorbose obtained an extended range (50-4000 cm-1 ) are interpreted using molecular dynamics density functional theory, with emphasis on CH stretching modes. A reasonable theoretical basis spectral interpretation was already at harmonic level. Anharmonic corrections led to minor shifts band positions (up 25 below 2000...

Peptide-like foldamers controlled by normal amide backbone hydrogen bonding have been extensively studied, and their folding patterns largely rely on configurational conformational constraints induced the steric properties of substituents at appropriate positions. In contrast, opportunities to influence peptide secondary structure functional groups forming individual bond networks not received much attention. Here, peptide-like consisting alternating α,β,γ-triamino acids...

<div> <p>The oligomeric state of the storage form human insulin in pancreas, which may be affected by several endogenous components beta-cells granules such as arginine, is not known. Here, effect arginine on oligomerisation investigated independently protein crystallography, molecular dynamics simulations and capillary electrophoresis. The combined results point to a strong ionic strength assembly. Molecular electrophoretic measurements at low/mM salt concentrations show no...

<div> <p>In spite of the biological importance binding Zn2+, Ca2+, and Mg2+ to carboxylate group, cation-acetate affinities modes remain actively debated. Here, we report first use Raman multivariate curve resolution (Raman-MCR) vibrational spectroscopy obtain self-consistent free bound metal acetate spectra one-to-one constants, without need invoke any a priori assumptions regarding shapes corresponding bands. The experimental results, combined with classical molecular dynamics...

The oligomeric state of the storage form human insulin in pancreas, which may be affected by several endogenous components beta-cells granules such as arginine, is not known. Here, effect arginine on oligomerisation investigated independently protein crystallography, molecular dynamics simulations and capillary electrophoresis. combined results point to a strong ionic strength assembly. Molecular electrophoretic measurements at low/mM salt concentrations show no significant aggregation. In...

In spite of the biological importance binding Zn2+, Ca2+, and Mg2+ to carboxylate group, cation-acetate affinities modes remain actively debated. Here, we report first use Raman multivariate curve resolution (Raman-MCR) vibrational spectroscopy obtain self-consistent free bound metal acetate spectra one-to-one constants, without need invoke any a priori assumptions regarding shapes corresponding bands. The experimental results, combined with classical molecular dynamics simulations force...

In spite of the biological importance binding Zn2+, Ca2+, and Mg2+ to carboxylate anions, previous experimental computational studies have reached conflicting conclusions regarding corresponding affinities. Here, we report first use Raman multivariate curve resolution (Raman-MCR) vibrational spectroscopy obtain self-consistent free bound metal acetate spectra one-to-one constants, without need invoke any a priori assumptions shapes bands. The results, combined with classical molecular...

Abstract Sugars are crucial components in biosystems and industrial applications. In aqueous environments, the natural state of short saccharides or charged glycosaminoglycans is floating wiggling solution. Therefore, tools to characterize their structure a native environment but not always available. Here, we show that combination Raman/ROA and, on occasions, NMR experiments with Molecular Dynamics (MD) Quantum Mechanics (QM) viable method gain insights into structural features sugars...