AI Medical Compendium Topic

Explore the latest research on artificial intelligence and machine learning in medicine.

Molecular Dynamics Simulation

Showing 71 to 80 of 492 articles

Clear Filters

Rational design of potent phosphopeptide binders to endocrine Snk PBD domain by integrating machine learning optimization, molecular dynamics simulation, binding energetics rescoring, and in vitro affinity assay.

European biophysics journal : EBJ 39611994
Human Snk is an evolutionarily conserved serine/threonine kinase essential for the maintenance of endocrine stability. The protein consists of a N-terminal catalytic domain and a C-terminal polo-box domain (PBD) that determines subcellular localizati...
Amino Acid Sequence Drug Design Humans Machine Learning Molecular Dynamics Simulation Phosphopeptides Protein Binding Protein Domains Protein Serine-Threonine Kinases Thermodynamics
View on PubMed DOI

Machine Learning Models for Predicting Monoclonal Antibody Biophysical Properties from Molecular Dynamics Simulations and Deep Learning-Based Surface Descriptors.

Molecular pharmaceutics 39606945
Monoclonal antibodies (mAbs) have found extensive applications and development in treating various diseases. From the pharmaceutical industry's perspective, the journey from the design and development of mAbs to clinical testing and large-scale produ...
Antibodies, Monoclonal Deep Learning Humans Machine Learning Molecular Dynamics Simulation Solubility Viscosity
View on PubMed DOI

Augmenting Human Expertise in Weighted Ensemble Simulations through Deep Learning-Based Information Bottleneck.

Journal of chemical theory and computation 39589127
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...
Deep Learning Dipeptides Humans Molecular Dynamics Simulation Oligopeptides
View on PubMed DOI

Deciphering Cas9 specificity: Role of domain dynamics and RNA:DNA hybrid interactions revealed through machine learning and accelerated molecular simulations.

International journal of biological macromolecules 39566771
CRISPR/Cas9 technology is widely used for gene editing, but off-targeting still remains a major concern in therapeutic applications. Although Cas9 variants with better mismatch discrimination have been developed, they have significantly lower rates o...
Bacterial Proteins CRISPR-Associated Protein 9 CRISPR-Cas Systems DNA Francisella Machine Learning Molecular Dynamics Simulation Protein Domains RNA Substrate Specificity
View on PubMed DOI

ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training.

Journal of chemical information and modeling 39565928
Conformer ranking is a crucial task for drug discovery, with methods for generating conformers often based on molecular (meta)dynamics or sophisticated sampling techniques. These methods are constrained by the underlying force computation regarding r...
Drug Discovery Machine Learning Molecular Conformation Molecular Dynamics Simulation
View on PubMed DOI

Estimating AChE inhibitors from MCE database by machine learning and atomistic calculations.

Journal of molecular graphics & modelling 39561662
Acetylcholinesterase (AChE) is one of the most successful targets for the treatment of Alzheimer's disease (AD). Inhibition of AChE can result in preventing AD. In this context, the machine-learning (ML) model, molecular docking, and molecular dynami...
Acetylcholinesterase Binding Sites Cholinesterase Inhibitors Databases, Chemical Humans Ligands Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Protein Binding
View on PubMed DOI

Emerging Frontiers in Conformational Exploration of Disordered Proteins: Integrating Autoencoder and Molecular Simulations.

ACS chemical neuroscience 39555603
Intrinsically disordered proteins (IDPs) are closely associated with a number of neurodegenerative diseases, such as Alzheimer's disease and Parkinson's disease. Due to the highly dynamic nature of IDPs, their structural determination and conformatio...
Humans Intrinsically Disordered Proteins Machine Learning Molecular Dynamics Simulation Protein Conformation
View on PubMed DOI

An Integrated Approach to Develop a Potent Vaccine Candidate Construct Against Prostate Cancer by Utilizing Machine Learning and Bioinformatics.

Cancer reports (Hoboken, N.J.) 39651594
BACKGROUND: Prostate cancer is the most common malignancy among males. Prostaglandin G/H synthase (PGHS) is an essential enzyme in the synthesis of prostaglandins, and its activation has been linked to many malignancies, including colorectal cancer.
Cancer Vaccines Computational Biology Epitopes, B-Lymphocyte Epitopes, T-Lymphocyte Humans Machine Learning Male Molecular Docking Simulation Molecular Dynamics Simulation Prostatic Neoplasms Vaccine Development Vaccines, Subunit
View on PubMed DOI

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

The journal of physical chemistry. B 39641917
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...
Climate Change Hydrocarbons, Brominated Hydrophobic and Hydrophilic Interactions Lipid Bilayers Machine Learning Molecular Dynamics Simulation Trihalomethanes
View on PubMed DOI

Transforming drug discovery: the impact of AI and molecular simulation on R&D efficiency.

Bioanalysis 39641486
The process of developing new drugs in the pharmaceutical industry is both time-consuming and costly, making efficiency crucial. Recent advances in hardware and computational methods have led to the widespread application of computational science app...
Artificial Intelligence Drug Discovery Humans Machine Learning Molecular Dynamics Simulation
View on PubMed DOI
Popular Topics
Recent Journals