Structural analysis of molecular materials using the pair distribution function

MW Terban, SJL Billinge - Chemical Reviews, 2021 - ACS Publications
This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

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 …

A Cost‐Effective Sulfide Solid Electrolyte Li7P3S7.5O3.5 with Low Density and Excellent Anode Compatibility

H Li, Q Lin, J Wang, L Hu, F Chen… - Angewandte …, 2024 - Wiley Online Library
The commercialization of all‐solid‐state Li batteries (ASSLBs) demands solid electrolytes
with strong cost‐competitiveness, low density (for enabling satisfactory energy densities) …

Implications of coexistent halogen and hydrogen bonds in amorphous solid dispersions on drug solubility, miscibility, and mobility

M Bookwala, IS Buckner… - Molecular Pharmaceutics, 2022 - ACS Publications
Specific noncovalent drug–polymer interactions were analytically identified using Raman
and Fourier transform infrared spectroscopy for amorphous solid dispersions (ASD) formed …

Tableting properties of freeze-dried trehalose: Physico-chemical and mechanical investigation

H Hsein, C Madi, V Mazel, P Tchoreloff… - International Journal of …, 2023 - Elsevier
Freeze-drying of biopharmaceutical products is the method of choice in order to improve
their stability and storage conditions. Such freeze-dried products are usually intended for …

Effect of pH and heat treatment on physicochemical and functional properties of spray-dried whey protein concentrate powder

TM Ho, J Zhu, N Bansal, MC Boyce, TT Le - International Dairy Journal, 2021 - Elsevier
Abstract Effects of pH and heating on deamidation of whey protein concentrate (WPC)
solution and functional properties of resultant spray-dried WPC powder were investigated …

Understanding the Influence of API Conformations on Amorphous Dispersion Formation Potential Predictions using the R3m Molecular Descriptor

K DeBoyace, M Bookwala, D Zhou… - Molecular …, 2024 - ACS Publications
The R 3 m molecular descriptor (R-GETAWAY third-order autocorrelation index weighted by
the atomic mass) has previously been shown to encode molecular attributes that appear to …

Tableting behavior of freeze and spray-dried excipients in pharmaceutical formulations

C Madi, H Hsein, V Busignies, P Tchoreloff… - International Journal of …, 2024 - Elsevier
Most of biopharmaceuticals, in their liquid form, are prone to instabilities during storage. In
order to improve their stability, lyophilization is the most commonly used drying technique in …

Simultaneous XRD-DSC identifies correct drug-polymer solubility and miscibility for enantiotropic solid forms

M Bookwala, J Shi, IS Buckner, S Bates… - Journal of …, 2025 - Elsevier
Thermodynamic properties, including solubility and miscibility, which are highly correlated
with amorphous solid dispersion physical stability were identified for the complex solid forms …

Single Crystal Structure of Terfenadine Form I

M Bookwala, A Gumireddy, JA Aitken… - Journal of Chemical …, 2022 - Springer
Abstract Terfenadine, C32H41NO2, 1, contains an α, α-diphenyl-4-piperidinomethanol
moiety, which is related to the H1-receptor blocking activity, facilitating its prior use as an …