[HTML][HTML] Computational prediction of formulation strategies for beyond-rule-of-5 compounds

CAS Bergström, WN Charman, CJH Porter - Advanced drug delivery …, 2016 - Elsevier
The physicochemical properties of some contemporary drug candidates are moving towards
higher molecular weight, and coincidentally also higher lipophilicity in the quest for …

Molecular simulation and statistical learning methods toward predicting drug–polymer amorphous solid dispersion miscibility, stability, and formulation design

DM Walden, Y Bundey, A Jagarapu, V Antontsev… - Molecules, 2021 - mdpi.com
Amorphous solid dispersions (ASDs) have emerged as widespread formulations for drug
delivery of poorly soluble active pharmaceutical ingredients (APIs). Predicting the API …

Stable amorphous solid dispersion of flubendazole with high loading via electrospinning

J Becelaere, E Van Den Broeck, E Schoolaert… - Journal of Controlled …, 2022 - Elsevier
In this work, an important step is taken towards the bioavailability improvement of poorly
water-soluble drugs, such as flubendazole (Flu), posing a challenge in the current …

The glass transition temperature of PMMA: A molecular dynamics study and comparison of various determination methods

M Mohammadi, J Davoodi - European Polymer Journal, 2017 - Elsevier
The glass transition temperature (T g) governs the mechanical and physical performances of
polymeric materials and thus their ultimate applications. Although an extensive body of …

The roles of elevated temperature and carriers in the dyeing of polyester fibres using disperse dyes: part 1 fundamental aspects

SM Burkinshaw - Coloration technology, 2024 - Wiley Online Library
This review concerns the application of disperse dyes to poly (ethylene terephthalate)(PET)
fibres using aqueous immersion dyeing processes and the roles of both elevated dyeing …

Analytical and computational methods for the estimation of drug-polymer solubility and miscibility in solid dispersions development

D Medarević, J Djuriš, P Barmpalexis, K Kachrimanis… - Pharmaceutics, 2019 - mdpi.com
The development of stable solid dispersion formulations that maintain desired improvement
of drug dissolution rate during the entire shelf life requires the analysis of drug-polymer …

[HTML][HTML] Role of crystal disorder and mechanoactivation in solid-state stability of pharmaceuticals

J Iyer, M Brunsteiner, D Modhave, A Paudel - Journal of Pharmaceutical …, 2023 - Elsevier
Common energy-intensive processes applied in oral solid dosage development, such as
milling, sieving, blending, compaction, etc. generate particles with surface and bulk crystal …

Self‐Healing, High‐Strength, and Antimicrobial Polysiloxane Based on Amino Acid Hydrogen Bond

R Guo, L Zhou, J Lin, G Chen… - Macromolecular Rapid …, 2023 - Wiley Online Library
Recent years have witnessed the rapid development of self‐healing and recyclable
materials because they can extend the life of the material. For polysiloxane materials …

Molecular modelling of the thermophysical properties of fluids: Expectations, limitations, gaps and opportunities

MJ Tillotson, NI Diamantonis, C Buda… - Physical Chemistry …, 2023 - pubs.rsc.org
This manuscript provides an overview of the current state of the art in terms of the molecular
modelling of the thermophysical properties of fluids. It is intended to manage the …

Molecular origin of viscoelasticity and influence of methylation in mesophase pitch

GS Jung, P Yoo, MR Ryder, F Vautard, A Annamraju… - Carbon, 2024 - Elsevier
The viscoelastic and thermomechanical properties of pitches are responsible for their melt-
spinning behavior, a critical step for manufacturing high-performance pitch-based carbon …