AIMC Topic: Molecular Dynamics Simulation
Clear Filters Showing 301 to 310 of 597 articles
Exploring and Learning the Universe of Protein Allostery Using Artificial Intelligence Augmented Biophysical and Computational Approaches.
Journal of chemical information and modeling
Feb 24, 2023
Allosteric mechanisms are commonly employed regulatory tools used by proteins to orchestrate complex biochemical processes and control communications in cells. The quantitative understanding and characterization of allosteric molecular events are amo...
Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations.
Scientific reports
Jan 14, 2023
Treatment of COVID-19 with a soluble version of ACE2 that binds to SARS-CoV-2 virions before they enter host cells is a promising approach, however it needs to be optimized and adapted to emerging viral variants. The computational workflow presented ...
Machine Learning Assisted Clustering of Nanoparticle Structures.
Journal of chemical information and modeling
Jan 3, 2023
We propose a scheme for the automatic separation (i.e., clustering) of data sets composed of several nanoparticle (NP) structures by means of Machine Learning techniques. These data sets originate from atomistic simulations, such as global optimizati...
Prediction of Kinetic Product Ratios: Investigation of a Dynamically Controlled Case.
The journal of physical chemistry. A
Jan 3, 2023
Of the various factors influencing kinetically controlled product ratios, the role of nonstatistical dynamics is arguably the least well understood. In this paper, reactions were chosen in which dynamics played a dominant role in product selection, b...
Computational Biomaterials: Computational Simulations for Biomedicine.
Advanced materials (Deerfield Beach, Fla.)
Dec 29, 2022
With the flourishing development of material simulation methods (quantum chemistry methods, molecular dynamics, Monte Carlo, phase field, etc.), extensive adoption of computing technologies (high-throughput, artificial intelligence, machine learning,...
Personal Precise Force Field for Intrinsically Disordered and Ordered Proteins Based on Deep Learning.
Journal of chemical information and modeling
Dec 19, 2022
Intrinsically disordered proteins (IDPs) are proteins without a fixed three-dimensional (3D) structure under physiological conditions and are associated with Parkinson's disease, Alzheimer's disease, cancer, cardiovascular disease, amyloidosis, diabe...
Machine learning and molecular simulation ascertain antimicrobial peptide against Klebsiella pneumoniae from public database.
Computational biology and chemistry
Dec 5, 2022
Antimicrobial peptides (AMPs) are short peptides with a broad spectrum of antimicrobial activity. They play a key role in the host innate immunity of many organisms. The growing threat of microorganisms resistant to antimicrobial agents and the lack ...
DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space.
Journal of chemical information and modeling
Nov 29, 2022
We present (DeepCV), a computer code that provides an efficient and customizable implementation of the deep autoencoder neural network (DAENN) algorithm that has been developed in our group for computing collective variables (CVs) and can be used wi...
The search for new efficient inhibitors of SARS-COV-2 through the drug design developed by artificial intelligence.
Journal of biomolecular structure & dynamics
Nov 24, 2022
The pandemic caused by Sars-CoV-2 is a viral infection that has generated one of the most significant health problems worldwide. Previous studies report the main protease (Mpro) as a potential target for this virus, as it is considered a crucial enzy...
Charge Recombination Dynamics in a Metal Halide Perovskite Simulated by Nonadiabatic Molecular Dynamics Combined with Machine Learning.
The journal of physical chemistry letters
Nov 11, 2022
Nonadiabatic coupling (NAC) plays a central role in driving nonadiabatic dynamics in various photophysical and photochemical processes. However, the high computational cost of NAC limits the time scale and system size of quantum dynamics simulation. ...
Stay Ahead of Medical AI
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.
Subscribe NowPopular Topics
- Machine Learning 31984
- Neural Networks, Computer 30211
- Algorithms 27388
- Deep Learning 26888
- Artificial Intelligence 24826
- Robotics 13382
- Image Processing, Computer-Assisted 9732
- Retrospective Studies 9334
- Magnetic Resonance Imaging 6342
- Reproducibility of Results 5670
- Tomography, X-Ray Computed 4864
- Support Vector Machine 4766
- Computational Biology 4331
- Brain 4126
- Computer Simulation 3932
Recent Journals
- Scientific reports 6743
- Sensors (Basel, Switzerland) 4794
- PloS one 4196
- Neural networks : the official journal of the International Neural Network Society 3026
- Computational intelligence and neuroscience 1931
- Computers in biology and medicine 1916
- Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference 1686
- Studies in health technology and informatics 1378
- IEEE journal of biomedical and health informatics 1170
- Journal of chemical information and modeling 1064
- Nature communications 1039
- Computer methods and programs in biomedicine 883
- Bioinformatics (Oxford, England) 873
- Journal of medical Internet research 860
- Briefings in bioinformatics 853