Colorectal cancer (CRC) is a major global health issue. Despite advancements in treatment, CRC patients still face challenges of metastasis and variable prognosis. Circulating tumor cells (CTCs) shed from the primary tumor into the peripheral blood c...
We present a comprehensive, quantitative model of the allosteric molecular mechanisms of selective cholesterol (CHL) uptake and delivery by the StarD4 protein - an intracellular cholesterol trafficking protein that facilitates the crucial non-vesicul...
Journal of chemical information and modeling
Mar 4, 2025
Predicting blood-brain barrier (BBB) penetration is crucial for developing central nervous system (CNS) drugs, representing a significant hurdle in successful clinical phase I studies. One of the most valuable properties for this prediction is the po...
BACKGROUND: Alterations of metabolism, including changes in mitochondrial metabolism as well as glutathione (GSH) metabolism are a well appreciated hallmark of many cancers. Mitochondrial GSH (mGSH) transport is a poorly characterized aspect of GSH m...
INTRODUCTION: The unbound brain-to-plasma partition coefficient (K) is an essential parameter for predicting central nervous system (CNS) drug disposition using physiologically-based pharmacokinetic (PBPK) modeling. K values for specific compounds ar...
Transport proteins play a crucial role in cellular metabolism and are central to many aspects of molecular biology and medicine. Determining the function of transport proteins experimentally is challenging, as they become unstable when isolated from ...
The local interpretable model-agnostic explanation (LIME) method was used to interpret two machine learning models of compounds penetrating the blood-brain barrier. The classification models, Random Forest, ExtraTrees, and Deep Residual Network, were...
The translational and rotational dynamics of anisotropic optical nanoprobes revealed in single particle tracking (SPT) experiments offer molecular-level information about cellular activities. Here, we report an automated high-speed multidimensional S...
Advances in protein chemistry and structural biology
Feb 19, 2024
In the past three decades, interest in using carbon-based nanomaterials (CBNs) in biomedical application has witnessed remarkable growth. Despite the rapid advancement, the translation of laboratory experimentation to clinical applications of nanomat...
BACKGROUND: Generative Artificial Intelligence (AI) technology, for instance Chat Generative Pre-trained Transformer (ChatGPT), is continuously evolving, and its userbase is growing. These technologies are now being experimented by the businesses to ...
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