Journal of chemical information and modeling
Dec 13, 2025
Molecular dynamics (MD) simulations are powerful tools for studying biomolecular systems, but they are fundamentally limited by accessible time scales, making the study of rare events such as protein folding or ligand unbinding computationally challe...
Journal of nuclear medicine : official publication, Society of Nuclear Medicine
Nov 3, 2025
This study aimed to explore the prognostic value of the artificial intelligence-assisted lesion tracking applied to prostate-specific membrane antigen (PSMA) PET in patients with metastatic castration-resistant prostate cancer (mCRPC) treated with PS...
Journal of nuclear medicine : official publication, Society of Nuclear Medicine
Nov 3, 2025
Metastatic castration-resistant prostate cancer has a high rate of mortality with a limited number of effective treatments after hormone therapy. Radiopharmaceutical therapy with [Lu]Lu-prostate-specific membrane antigen-617 (LuPSMA) is one treatment...
Journal of nuclear medicine : official publication, Society of Nuclear Medicine
Nov 3, 2025
Prostate-specific membrane antigen (PSMA) PET has the potential to monitor the response to taxane-based chemotherapy in patients with prostate cancer and shows promise for predicting outcomes and improving response evaluation. This retrospective stud...
Journal of chemical theory and computation
Sep 17, 2025
Long-term biomolecular dynamics is critical for understanding key evolutionary transformations in molecular systems. However, capturing these processes requires extended simulation timescales that often exceed the practical limits of conventional mod...
OBJECTIVE: Prostate cancer (PCa) is highly heterogeneous, making early detection of adverse pathological features crucial for improving patient outcomes. This study aims to predict PCa aggressiveness and identify radiomic and protein biomarkers assoc...
Journal of chemical theory and computation
Nov 26, 2024
The weighted ensemble (WE) method stands out as a widely used segment-based sampling technique renowned for its rigorous treatment of kinetics. The WE framework typically involves initially mapping the configuration space onto a low-dimensional colle...
Journal of chemical theory and computation
Sep 20, 2024
Biomolecular simulations often suffer from the "time scale problem", hindering the study of rare events occurring over extended time scales. Enhanced sampling techniques aim to alleviate this issue by accelerating conformational transitions, yet they...
Journal of chemical theory and computation
Sep 17, 2024
The complex, multidimensional energy landscape of biomolecules makes the extraction of suitable, nonintuitive collective variables (CVs) that describe their conformational transitions challenging. At present, dimensionality reduction approaches and m...
The identification of anticancer peptides (ACPs) is crucial, especially in the development of peptide-based cancer therapy. The classical models such as Split Amino Acid Composition (SAAC) and Pseudo Amino Acid Composition (PseAAC) lack the incorpora...
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