AI Medical Compendium Journal:
The journal of physical chemistry. B

Showing 1 to 10 of 48 articles

Using Machine Learning to Analyze Molecular Dynamics Simulations of Biomolecules.

The journal of physical chemistry. B
Machine learning (ML) techniques have become powerful tools in both industrial and academic settings. Their ability to facilitate analysis of complex data and generation of predictive insights is transforming how scientific problems are approached ac...

Transport of Multivalent Ions under Subnanometer Confinement Revealed by a Machine Learning Potential.

The journal of physical chemistry. B
Multivalent ions play a critical role in energy storage, environmental remediation, catalysis, and biomedical research due to their strong interactions with water and charged molecules. However, accurately modeling the transport behavior of multivale...

Identification of Novel Fourth-Generation Allosteric Inhibitors Targeting Inactive State of EGFR T790M/L858R/C797S and T790M/L858R Mutations: A Combined Machine Learning and Molecular Dynamics Approach.

The journal of physical chemistry. B
Targeted therapy with an allosteric inhibitor (AIs) is an important area of research in patients with epidermal growth factor receptor (EGFR) mutations. Current treatment of nonsmall cell lung cancer patients with EGFR mutations using orthosteric inh...

MSCMamba: Prediction of Antimicrobial Peptide Activity Values by Fusing Multiscale Convolution with Mamba Module.

The journal of physical chemistry. B
Antimicrobial peptides (AMPs) have important developmental prospects as potential candidates for novel antibiotics. Although many studies have been devoted to the identification of AMPs and the qualitative prediction of their functional activities, f...

Pretrained Deep Neural Network Kin-SiM for Single-Molecule FRET Trace Idealization.

The journal of physical chemistry. B
Single-molecule fluorescence resonance energy transfer (smFRET) has emerged as a pivotal technique for probing biomolecular dynamics over time at nanometer scales. Quantitative analyses of smFRET time traces remain challenging due to confounding fact...

Machine Learning Recognition of Artificial DNA Sequence with Quantum Tunneling Nanogap Junction.

The journal of physical chemistry. B
Artificially synthesized DNA holds significant promise in addressing fundamental biochemical questions and driving advancements in biotechnology, genetics, and DNA digital data storage. Rapid and precise electric identification of these artificial DN...

Investigating the Bromoform Membrane Interactions Using Atomistic Simulations and Machine Learning: Implications for Climate Change Mitigation.

The journal of physical chemistry. B
Methane emissions from livestock contribute to global warming. Seaweeds used as food additive offer a promising emission mitigation strategy because seaweeds are enriched in bromoform─a methanogenesis inhibitor. Therefore, understanding bromoform sto...

A Single-Cell Interrogation System from Scratch: Microfluidics and Deep Learning.

The journal of physical chemistry. B
Live-cell imaging using fluorescence microscopy enables researchers to study cellular processes in unprecedented detail. These techniques are becoming increasingly popular among microbiologists. The emergence of microfluidics and deep learning has si...

Machine-Learning Approach to Identify Potential Dengue Virus Protease Inhibitors: A Computational Perspective.

The journal of physical chemistry. B
The global prevalence of dengue virus (DENV), a widespread flavivirus, has led to varied epidemiological impacts, economic burdens, and health consequences. The alarming increase in infections is exacerbated by the absence of approved antiviral agent...

Automated-Screening Oriented Electric Sensing of Vitamin B1 Using a Machine Learning Aided Solid-State Nanopore.

The journal of physical chemistry. B
Micronutrient detection and identification at the single-molecule level are paramount for both clinical and home diagnostics. Analytical tools such as high-performance liquid chromatography and liquid chromatography-tandem mass spectrometry have been...