Journal of chemical information and modeling
Jul 17, 2025
With the advancement of artificial intelligence-embedded methodologies, their application to predict fundamental molecular properties has become increasingly prevalent. In this study, a graph convolutional neural network fingerprint-enabled artificia...
Journal of chemical information and modeling
Jul 8, 2025
Accurately resolving a three-dimensional structure that corresponds to an experimental mass spectrometry (MS) result is valuable for outcomes such as improved analyte identification, determination of physiochemical properties relating to conformation...
Journal of chemical information and modeling
Jul 7, 2025
Machine learning potentials (MLPs) can enable simulations of ab initio accuracy at orders of magnitude lower computational cost. However, their effectiveness hinges on the availability of considerable data sets to ensure robust generalization across ...
Journal of chemical information and modeling
Jul 3, 2025
Synthetic monomycoloyl glycerol (MMG) analogs possess robust immunostimulatory activity and are investigated as adjuvants for subunit vaccines in preclinical and clinical studies. These synthetic lipids consist of a glycerol moiety attached to a cory...
In this work the Artificial Neural Network (ANN) and the Perturbed Hard Sphere Chain (PHSC) equation of state (EoS) have been utilized to estimate the osmotic coefficient, activity coefficient, and water activity of aqueous sugar solutions containing...
Deep learning methods have demonstrated great performance for RNA secondary structure prediction. However, generalizability is a common unsolved issue on unseen out-of-distribution RNA families, which hinders further improvement of the accuracy and r...
Amyloid aggregates are pathological hallmarks of many human diseases, but how soluble proteins nucleate to form amyloids is poorly understood. Here, we use combinatorial mutagenesis, a kinetic selection assay, and machine learning to massively pertur...
This study develops and evaluates advanced hybrid machine learning models-ADA-ARD (AdaBoost on ARD Regression), ADA-BRR (AdaBoost on Bayesian Ridge Regression), and ADA-GPR (AdaBoost on Gaussian Process Regression)-optimized via the Black Widow Optim...
RNA is a remarkably versatile molecule that has been engineered for applications in therapeutics, diagnostics, and in vivo information-processing systems. However, the complex relationship between the sequence, structure, and function of RNA often ne...
Advances in colloid and interface science
Apr 30, 2025
The intricate interplay between nanomaterials and the biological molecules has garnered considerable interest in understanding the dynamics of protein corona formation at the nano-bio interface. This review provides an in-depth exploration of protein...
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