AIMC Topic: Molecular Dynamics Simulation

Clear Filters Showing 261 to 270 of 597 articles

Discovery of potential RIPK1 inhibitors by machine learning and molecular dynamics simulations.

Physical chemistry chemical physics : PCCP Nov 22, 2023
Receptor-interacting serine/threonine-protein kinase 1 (RIPK1) plays a crucial role in inflammation and cell death, so it is a promising candidate for the treatment of autoimmune, inflammatory, neurodegenerative, and ischemic diseases. So far, there ...
Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation
View on PubMed DOI

Calculation of Protein Folding Thermodynamics Using Molecular Dynamics Simulations.

Journal of chemical information and modeling Nov 13, 2023
Despite advances in artificial intelligence methods, protein folding remains in many ways an enigma to be solved. Accurate computation of protein folding energetics could help drive fields such as protein and drug design and genetic interpretation. H...
Thermodynamics Protein Folding Proteins Molecular Dynamics Simulation Artificial Intelligence
View on PubMed DOI

Exploring the potential of machine learning to design antidiabetic molecules: a comprehensive study with experimental validation.

Journal of biomolecular structure & dynamics Nov 8, 2023
Recent advances in hardware and software algorithms have led to the rise of data-driven approaches for designing therapeutic modalities. One of the major causes of human mortality is diabetes. Thus, there is a tremendous opportunity for research into...
Molecular Docking Simulation Thermodynamics Drug Design Small Molecule Libraries Molecular Dynamics Simulation alpha-Amylases Enzyme Inhibitors Quantitative Structure-Activity Relationship Hypoglycemic Agents Humans Algorithms Machine Learning Reproducibility of Results
View on PubMed DOI

Cell-free biosynthesis combined with deep learning accelerates de novo-development of antimicrobial peptides.

Nature communications Nov 8, 2023
Bioactive peptides are key molecules in health and medicine. Deep learning holds a big promise for the discovery and design of bioactive peptides. Yet, suitable experimental approaches are required to validate candidates in high throughput and at low...
Protein Biosynthesis Antimicrobial Peptides DNA Replication Deep Learning Molecular Dynamics Simulation
View on PubMed DOI

Generation of focused drug molecule library using recurrent neural network.

Journal of molecular modeling Nov 6, 2023
CONTEXT: With the wide application of deep learning in drug research and development, de novo molecular design methods based on recurrent neural network (RNN) have strong advantages in drug molecule generation. The RNN model can be used to learn the ...
Molecular Docking Simulation Drug Design Molecular Dynamics Simulation Neural Networks, Computer SARS-CoV-2
View on PubMed DOI

Virtual screening and invitro evaluation of cyclooxygenase inhibitors from using the machine learning tool.

Journal of biomolecular structure & dynamics Oct 30, 2023
has a variety of compounds, and some of these compounds may have anti-inflammatory and antioxidant properties. In the present study, we identified the compounds in the leaf extract of through Gas Chromatography-Mass Spectrometry (GC-MS) analysis an...
Humans Cyclooxygenase 2 Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Tinospora Cyclooxygenase 1 Plant Extracts Cyclooxygenase Inhibitors Hydrogen Bonding
View on PubMed DOI

Predicting 3D RNA structure from the nucleotide sequence using Euclidean neural networks.

Biophysical journal Oct 14, 2023
Fast and accurate 3D RNA structure prediction remains a major challenge in structural biology, mostly due to the size and flexibility of RNA molecules, as well as the lack of diverse experimentally determined structures of RNA molecules. Unlike DNA s...
Base Sequence Nucleic Acid Conformation Molecular Dynamics Simulation RNA Neural Networks, Computer
View on PubMed DOI

Application of Machine Learning Algorithms to Metadynamics for the Elucidation of the Binding Modes and Free Energy Landscape of Drug/Target Interactions: a Case Study.

Chemistry (Weinheim an der Bergstrasse, Germany) Sep 28, 2023
In the context of drug discovery, computational methods were able to accelerate the challenging process of designing and optimizing a new drug candidate. Amongst the possible atomistic simulation approaches, metadynamics (metaD) has proven very power...
Solvents Thermodynamics Algorithms Molecular Dynamics Simulation Machine Learning
View on PubMed DOI

Potent multi-target natural inhibitors against SARS-CoV-2 from medicinal plants of the Himalaya: a discovery from hybrid machine learning, chemoinformatics, and simulation assisted screening.

Journal of biomolecular structure & dynamics Sep 21, 2023
The emergence and immune evasion ability of SARS-CoV-2 Omicron strains, mainly BA.5.2 and BF.7 and other variants of concern have raised global apprehensions. With this context, the discovery of multitarget inhibitors may be proven more comprehensive...
COVID-19 Drug Treatment Virus Replication Drug Discovery Molecular Dynamics Simulation India Antiviral Agents Cheminformatics SARS-CoV-2 Humans Plants, Medicinal Phytochemicals Machine Learning Molecular Docking Simulation
View on PubMed DOI

Machine learning coarse-grained potentials of protein thermodynamics.

Nature communications Sep 15, 2023
A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach this prob...
Molecular Dynamics Simulation Physics Ataxia Telangiectasia Mutated Proteins Thermodynamics Machine Learning
View on PubMed DOI
Popular Topics
Recent Journals