New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions
J Yoo, A Aksimentiev - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
In contrast to ordinary polymers, the vast majority of biological macromolecules adopt highly
ordered three-dimensional structures that define their functions. The key to folding of a …
ordered three-dimensional structures that define their functions. The key to folding of a …
Crowders and cosolvents—major contributors to the cellular milieu and efficient means to counteract environmental stresses
The free energy and conformational landscape of biomolecular systems as well as
biochemical reactions depend not only on temperature and pressure, but also on the …
biochemical reactions depend not only on temperature and pressure, but also on the …
ePC-SAFT revised
C Held, T Reschke, S Mohammad, A Luza… - … Research and Design, 2014 - Elsevier
So far, the electrolyte PC-SAFT equation of state developed in Cameretti et al.(2005) has
been applied to model solution densities, vapor–liquid equilibria (VLE), liquid–liquid …
been applied to model solution densities, vapor–liquid equilibria (VLE), liquid–liquid …
[HTML][HTML] Melting properties of amino acids and their solubility in water
HT Do, YZ Chua, A Kumar, D Pabsch, M Hallermann… - RSC …, 2020 - pubs.rsc.org
The state-of-the-art unit operation for separation and purification of amino acids is still
crystallization, which requires solubility data and melting properties of pure compounds …
crystallization, which requires solubility data and melting properties of pure compounds …
Modeling imidazolium-based ionic liquids with ePC-SAFT
X Ji, C Held, G Sadowski - Fluid Phase Equilibria, 2012 - Elsevier
ePC-SAFT was used to investigate the density and gas solubilities in imidazolium-based
ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a …
ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a …
Screening the incorporation of amino acids into an inorganic crystalline host: the case of calcite
S Borukhin, L Bloch, T Radlauer, AH Hill… - Advanced Functional …, 2012 - Wiley Online Library
Organisms have the ability to produce structures with superior characteristics as in the
course of biomineralization. One of the most intriguing characteristics of biominerals is the …
course of biomineralization. One of the most intriguing characteristics of biominerals is the …
On the particle formation of leucine in spray drying of inhalable microparticles
M Ordoubadi, FKA Gregson, H Wang… - International Journal of …, 2021 - Elsevier
The particle formation of L-leucine, a dispersibility-enhancing amino acid used in the spray
drying of inhalable pharmaceutical aerosols, was extensively studied using three …
drying of inhalable pharmaceutical aerosols, was extensively studied using three …
Separation performance of BioRenewable deep eutectic solvents
SP Verevkin, AY Sazonova, AK Frolkova… - Industrial & …, 2015 - ACS Publications
Deep eutectic solvents (DESs) have been regarded as promising cost-effective and
environmentally benign alternatives to conventional volatile organic solvents. The screening …
environmentally benign alternatives to conventional volatile organic solvents. The screening …
Measuring and modeling aqueous electrolyte/amino-acid solutions with ePC-SAFT
In this work thermodynamic properties of electrolyte/amino acid/water solutions were
measured and modeled. Osmotic coefficients at 298.15 K were measured by means of vapor …
measured and modeled. Osmotic coefficients at 298.15 K were measured by means of vapor …
Modeling water containing systems with the simplified PC-SAFT and CPA equations of state
X Liang, I Tsivintzelis… - Industrial & Engineering …, 2014 - ACS Publications
Numerous studies have been presented for modeling of water containing systems with the
perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EOS), and …
perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EOS), and …