AIMC Topic: Computer Simulation

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Peptidic Compound as DNA Binding Agent: Fragment-based Design, Machine Learning, Molecular Modeling, Synthesis, and DNA Binding Evaluation.

Protein and peptide letters Jan 1, 2024
BACKGROUND: Cancer remains a global burden, with increasing mortality rates. Current cancer treatments involve controlling the transcription of malignant DNA genes, either directly or indirectly. DNA exhibits various structural forms, including the G...
Humans Machine Learning Binding Sites Molecular Dynamics Simulation Drug Design G-Quadruplexes Antineoplastic Agents Protein Binding DNA Peptides Molecular Docking Simulation Computer Simulation
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In Silico Clinical Trials: Is It Possible?

Methods in molecular biology (Clifton, N.J.) Jan 1, 2024
Modeling and simulation (M&S), including in silico (clinical) trials, helps accelerate drug research and development and reduce costs and have coined the term "model-informed drug development (MIDD)." Data-driven, inferential approaches are now becom...
Software Knowledge Bases Memory Computer Simulation Drug Development
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Three-dimensional force detection and decoupling of a fiber grating sensor for a humanoid prosthetic hand.

Optics express Nov 6, 2023
A fiber Bragg grating (FBG) based three-dimensional (3D) force sensor for a humanoid prosthetic hand is designed, which can precisely detect 3D force and compensate for ambient temperature. FBG was encapsulated in polydimethylsiloxane (PDMS) for forc...
Computer Simulation Temperature Neural Networks, Computer Hand Calibration
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Inference of Coalescence Times and Variant Ages Using Convolutional Neural Networks.

Molecular biology and evolution Oct 4, 2023
Accurate inference of the time to the most recent common ancestor (TMRCA) between pairs of individuals and of the age of genomic variants is key in several population genetic analyses. We developed a likelihood-free approach, called CoalNN, which use...
Polymorphism, Single Nucleotide Models, Genetic Genome Multifactorial Inheritance Computer Simulation Genomics Neural Networks, Computer Humans
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Efficient prediction of peptide self-assembly through sequential and graphical encoding.

Briefings in bioinformatics Sep 22, 2023
In recent years, there has been an explosion of research on the application of deep learning to the prediction of various peptide properties, due to the significant development and market potential of peptides. Molecular dynamics has enabled the effi...
Neural Networks, Computer Peptides Artificial Intelligence Amino Acids Computer Simulation
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Guiding Risk Adjustment Models Toward Machine Learning Methods.

JAMA Sep 5, 2023
Machine Learning Computer Simulation Risk Adjustment
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Creation and Adoption of Large Language Models in Medicine.

JAMA Sep 5, 2023
IMPORTANCE: There is increased interest in and potential benefits from using large language models (LLMs) in medicine. However, by simply wondering how the LLMs and the applications powered by them will reshape medicine instead of getting actively in...
Machine Learning Medicine Language Computer Simulation Medical Records
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Multi-Objective Optimization-Based Assist-as-Needed Controller for Improved Quality of Assistance in Rehabilitation Robotics.

IEEE ... International Conference on Rehabilitation Robotics : [proceedings] Sep 1, 2023
Assist-as-needed (AAN) is a paradigm in rehabilitation robotics based on the fact that more active participation from human users promotes faster recovery of motor functions. Moreover, the patients and public engaged and involved in our research desi...
Physical Therapy Modalities Computer Simulation Humans Tremor Robotics
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iGRLDTI: an improved graph representation learning method for predicting drug-target interactions over heterogeneous biological information network.

Bioinformatics (Oxford, England) Aug 1, 2023
MOTIVATION: The task of predicting drug-target interactions (DTIs) plays a significant role in facilitating the development of novel drug discovery. Compared with laboratory-based approaches, computational methods proposed for DTI prediction are pref...
Drug Interactions Computer Simulation Neural Networks, Computer Drug Discovery
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Design and Simulation of a Multilayer Chemical Neural Network That Learns via Backpropagation.

Artificial life Aug 1, 2023
The design and implementation of adaptive chemical reaction networks, capable of adjusting their behavior over time in response to experience, is a key goal for the fields of molecular computing and DNA nanotechnology. Mainstream machine learning res...
DNA Neural Networks, Computer Machine Learning Computer Simulation Algorithms
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