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 …

Crowders and cosolvents—major contributors to the cellular milieu and efficient means to counteract environmental stresses

M Gao, C Held, S Patra, L Arns, G Sadowski… - …, 2017 - Wiley Online Library
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 …

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 …

[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 …

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 …

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 …

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 …

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 …

Measuring and modeling aqueous electrolyte/amino-acid solutions with ePC-SAFT

C Held, T Reschke, R Müller, W Kunz… - The Journal of Chemical …, 2014 - Elsevier
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 …

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 …