Computational models for studying physical instabilities in high concentration biotherapeutic formulations

MA Blanco - MAbs, 2022 - Taylor & Francis
Computational prediction of the behavior of concentrated protein solutions is particularly
advantageous in early development stages of biotherapeutics when material availability is …

Molecular dynamics simulation of CO2 hydrate growth in salt water

X Jing, Q Luo, X Cui, Q Wang, Y Liu, Z Fu - Journal of Molecular Liquids, 2022 - Elsevier
To achieve the “carbon peaking and carbon neutrality goals”, carbon capture, utilization, and
storage (CCUS) is a research hotspot. In our work, molecular dynamics simulation method is …

Molecular Simulation Study on the Interaction between Tyrosinase and Flavonoids from Sea Buckthorn

X Li, J Guo, J Lian, F Gao, AJ Khan, T Wang… - ACS …, 2021 - ACS Publications
Isorhamnetin, kaempferol, myricetin, and quercetin are four kinds of secondary metabolites
in sea buckthorn, which have a wide range of biological activities. Investigating their …

Review of electrostatic force calculation methods and their acceleration in molecular dynamics packages using graphics processors

A George, S Mondal, M Purnaprajna, P Athri - ACS omega, 2022 - ACS Publications
Molecular dynamics (MD) simulations probe the conformational repertoire of
macromolecular systems using Newtonian dynamic equations. The time scales of MD …

Elucidate the molecular basis of ampholytic chitosan as a high-performance cryoprotectant to myosin denaturation: The importance of saccharide charges

T Zhang, Y Teng, Y He, Y Li, Y Yuan, B Li, Y Chen… - Food …, 2024 - Elsevier
The uses of charged poly/oligo-saccharides enable the retarding of protein denaturation
against various environmental stresses during food storage and manufacturing. However, at …

[HTML][HTML] On the role of excipients in biopharmaceuticals manufacture: modelling-guided formulation identifies the protective effect of arginine hydrochloride excipient …

A Sharma, P Cazade, D Khamar, A Hayden… - International Journal of …, 2024 - Elsevier
Biopharmaceuticals are labile biomolecules that must be safeguarded to ensure the safety,
quality, and efficacy of the product. Batch freeze-drying is an established means of …

Reversible self-association in lactate dehydrogenase during freeze–thaw in buffered solutions using neutron scattering

J Sonje, S Thakral, S Krueger… - Molecular …, 2021 - ACS Publications
The aims of this work were to evaluate the effect of freezing and thawing stresses on lactate
dehydrogenase (LDH) stability under three conditions.(i) In a solution buffered with sodium …

Coarse-grained molecular dynamics simulations of paclitaxel-loaded polymeric micelles

T Duran, A Costa, A Gupta, X Xu, H Zhang… - Molecular …, 2022 - ACS Publications
A continuous manufacturing technology based on coaxial turbulent jet in coflow was
previously developed to produce paclitaxel-loaded polymeric micelles. Herein, coarse …

[HTML][HTML] Formulation, characterization and evaluation of anti-breast cancer activity of 2-carene nanoemulsion; in silico, in vitro and in vivo study

I Nayila, S Sharif, MS Lodhi, R Ullah, A Alotaibi… - Arabian Journal of …, 2024 - Elsevier
Natural phytocompounds extensively used in several therapeutic regimes, biomedical and
pharmaceutical applications and their nanoparticles have become extremely essential in …

Synthesis, characterization and anti-breast cancer potential of an incensole acetate nanoemulsion from Catharanthus roseus essential oil; in silico, in vitro, and in vivo …

I Nayila, S Sharif, MS Lodhi, MFU Rehman, F Aman - RSC advances, 2023 - pubs.rsc.org
The characteristics of phytocompounds and essential oils have undergone extensive
research in the medical and pharmaceutical sectors due to their extensive usage. In spite of …