Aqueous ionic liquids in comparison with standard co-solutes: Differences and common principles in their interaction with protein and DNA structures

EA Oprzeska-Zingrebe, J Smiatek - Biophysical Reviews, 2018 - Springer
Ionic liquids (ILs) are versatile solvents for a broad range of biotechnological applications.
Recent experimental and simulation results highlight the potential benefits of dilute ILs in …

Effect of osmolytes on water mobility correlates with their stabilizing effect on proteins

M Hishida, R Anjum, T Anada… - The Journal of …, 2022 - ACS Publications
There is a long, ongoing debate on how small molecules (osmolytes) affect the stability of
proteins. The present study found that change in collective rotational dynamics of water in …

ComplexMixtures. jl: Investigating the structure of solutions of complex-shaped molecules from a solvent-shell perspective

L Martínez - Journal of Molecular Liquids, 2022 - Elsevier
Distribution functions are used to investigate the interactions between the components of
condensed-phase systems, while allowing the computation of thermodynamic properties …

Ionic liquid-based strategy for predicting protein aggregation propensity and thermodynamic stability

TA Shmool, LK Martin, RP Matthews, JP Hallett - Jacs Au, 2022 - ACS Publications
Novel drug candidates are continuously being developed to combat the most life-
threatening diseases; however, many promising protein therapeutics are dropped from the …

AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules

E Hruska, A Gale, X Huang, F Liu - The Journal of Chemical Physics, 2022 - pubs.aip.org
The availability of large, high-quality datasets is crucial for artificial intelligence design and
discovery in chemistry. Despite the essential roles of solvents in chemistry, the rapid …

Biodiesel as an additive for diesel-ethanol (diesohol) blend: physical-chemical parameters and origin of the fuels' miscibility

IP de Oliveira, ARL Caires, K Baskar, S Ponnusamy… - Fuel, 2020 - Elsevier
Diesohol, mixtures of diesel (D)–ethanol (E) are an important alternative for diesel
substitution. However, there is a critical challenge: the miscibility of the fuels' portion. In this …

Atomic insights into the mechanism of trace water influence on lipase catalysis in organic media

Z Wang, J Wen, J Zhang, J Deng, W Zhuang… - Chemical Engineering …, 2023 - Elsevier
Lipase catalysis plays an important role in bioengineering and food science and is widely
used in the organic solvent environment. The addition of trace water to organic media can …

Osmolyte effect on enzymatic stability and reaction equilibrium of formate dehydrogenase

NF Gajardo-Parra, H Akrofi-Mantey, M Ascani… - Physical Chemistry …, 2022 - pubs.rsc.org
Osmolytes are well-known biocatalyst stabilisers as they promote the folded state of
proteins, and a stabilised biocatalyst might also improve reaction kinetics. In this work, the …

Molecular arrangement in diesel/biodiesel blends: a molecular dynamics simulation analysis

IP De Oliveira, ARL Caires - Renewable Energy, 2019 - Elsevier
Biodiesel is an important biofuel which has attracted attention because it can partially or
totally replace petrodiesel fuel. Based on environmental, economic and social issues …

Trifluoroethanol direct interactions with protein backbones destabilize α-helices

AF Pereira, V Piccoli, L Martínez - Journal of Molecular Liquids, 2022 - Elsevier
Abstract 2, 2, 2-Trifluoroethanol (TFE) is a well-known protein α-helix stabilizer;
nevertheless, after much investigation, no consensus has been reached on TFE's stabilizing …