[HTML][HTML] Evaluating experimental, knowledge-based and computational cocrystal screening methods to advance drug-drug cocrystal fixed-dose combination …
Fixed-dose combinations (FDCs) offer significant advantages to patients and the
pharmaceutical industry alike through improved dissolution profiles, synergistic effects and …
pharmaceutical industry alike through improved dissolution profiles, synergistic effects and …
Embracing exascale computing in nucleic acid simulations
This mini-review reports the recent advances in biomolecular simulations, particularly for
nucleic acids, and provides the potential effects of the emerging exascale computing on …
nucleic acids, and provides the potential effects of the emerging exascale computing on …
Physics-based discrete models for magneto-mechanical metamaterials
G Alkuino, T Zhang - Journal of the Mechanics and Physics of Solids, 2024 - Elsevier
Magneto-mechanical metamaterials are emerging smart materials whose mechanical
responses can be tailored through structure architecture and magnetic interactions. The …
responses can be tailored through structure architecture and magnetic interactions. The …
RBMD: A molecular dynamics package enabling to simulate 10 million all-atom particles in a single graphics processing unit
This paper introduces a random-batch molecular dynamics (RBMD) package for fast
simulations of particle systems at the nano/micro scale. Different from existing packages, the …
simulations of particle systems at the nano/micro scale. Different from existing packages, the …
Molecular dynamics study of stigmasterol and beta-sitosterol of Morinda citrifolia L. towards α-amylase and α-glucosidase
Previous in vivo studies of Morinda citrifolia (Rubiaceae) reported that the extract inhibited α-
amylase and reduced blood glucose levels in streptozotocin-induced diabetes mice …
amylase and reduced blood glucose levels in streptozotocin-induced diabetes mice …
From roots to codes: Applications of computer-aided drug discovery from medicinal plants
Medicinal plants are enriched sources of drugs due to their chemically and functionally
diverse secondary metabolites. Conventional methods of screening these bioactive …
diverse secondary metabolites. Conventional methods of screening these bioactive …
Exploring natural phenolic compounds as amyloid-beta fibril inhibitors: computational insights for Alzheimer's disease
R Islam, DK Dhaked - Journal of Biomolecular Structure and …, 2024 - Taylor & Francis
Alzheimer's disease (AD) is a progressive neurodegenerative disorder and remains one of
the leading causes of death in older age. While there is no direct cure for AD, very few FDA …
the leading causes of death in older age. While there is no direct cure for AD, very few FDA …
Elucidating the binding specificity of interactive compounds targeting ATP-binding cassette subfamily G member 2 (ABCG2)
The ATP-binding cassette transporter superfamily plays a pivotal role in cellular
detoxification and drug efflux. ATP-binding cassette subfamily G member 2 (ABCG2) …
detoxification and drug efflux. ATP-binding cassette subfamily G member 2 (ABCG2) …
Modification of Vancomycin Structure to Combat against Emerging Vancomycin Resistance
The rise of multidrug‐resistant bacteria, such as Enterococcus faecium and Staphylococcus
aureus, has compromised the efficacy of glycopeptide antibiotics like vancomycin …
aureus, has compromised the efficacy of glycopeptide antibiotics like vancomycin …
An investigation of molecular dynamics for simple liquids
JNFW Utterson - 2023 - ora.ox.ac.uk
This thesis contains work expanding the theoretical understanding of molecular dynamics
used to aid the study of simple liquids. It does so by focusing on investigating forces, which …
used to aid the study of simple liquids. It does so by focusing on investigating forces, which …