AIMC Topic: Quantum Theory

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MISATO: machine learning dataset of protein-ligand complexes for structure-based drug discovery.

Nature computational science May 10, 2024
Large language models have greatly enhanced our ability to understand biology and chemistry, yet robust methods for structure-based drug discovery, quantum chemistry and structural biology are still sparse. Precise biomolecule-ligand interaction data...
Machine Learning Molecular Dynamics Simulation Quantum Theory Drug Discovery Proteins Ligands
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Carbon-based molecular properties efficiently predicted by deep learning-based quantum chemical simulation with large language models.

Computers in biology and medicine May 1, 2024
The prediction of thermodynamic properties of carbon-based molecules based on their geometrical conformation using fluctuation and density functional theories has achieved great success in the field of energy chemistry, while the excessive computatio...
Quantum Theory Thermodynamics Carbon Models, Chemical Deep Learning
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Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design.

Journal of computer-aided molecular design May 1, 2024
Covalent inhibition offers many advantages over non-covalent inhibition, but covalent warhead reactivity must be carefully balanced to maintain potency while avoiding unwanted side effects. While warhead reactivities are commonly measured with assays...
Molecular Structure Quantum Theory Humans Drug Design Acrylamide Machine Learning Linear Models Models, Molecular Quantitative Structure-Activity Relationship Cysteine
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Predicting Solvatochromism of Chromophores in Proteins through QM/MM and Machine Learning.

The journal of physical chemistry. A Apr 29, 2024
Solvatochromism occurs in both homogeneous solvents and more complex biological environments, such as proteins. While in both cases the solvatochromic effects report on the surroundings of the chromophore, their interpretation in proteins becomes mor...
Solvents Machine Learning Molecular Dynamics Simulation Carotenoids Proteins Quantum Theory
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From GPUs to AI and quantum: three waves of acceleration in bioinformatics.

Drug discovery today Apr 23, 2024
The enormous growth in the amount of data generated by the life sciences is continuously shifting the field from model-driven science towards data-driven science. The need for efficient processing has led to the adoption of massively parallel acceler...
Drug Discovery Computational Biology Quantum Theory Computer Graphics Neural Networks, Computer Artificial Intelligence Humans
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How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms.

Current opinion in structural biology Apr 16, 2024
Molecular simulations are an essential asset in the first steps of drug design campaigns. However, the requirement of high-throughput limits applications mainly to qualitative approaches with low computational cost, but also low accuracy. Unlocking t...
Quantum Theory Drug Design Molecular Dynamics Simulation Machine Learning Algorithms
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Biomarker discovery with quantum neural networks: a case-study in CTLA4-activation pathways.

BMC bioinformatics Apr 12, 2024
BACKGROUND: Biomarker discovery is a challenging task due to the massive search space. Quantum computing and quantum Artificial Intelligence (quantum AI) can be used to address the computational problem of biomarker discovery from genetic data.
CTLA-4 Antigen Computing Methodologies Neural Networks, Computer Artificial Intelligence Quantum Theory
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Modeling Zinc Complexes Using Neural Networks.

Journal of chemical information and modeling Apr 8, 2024
Understanding the energetic landscapes of large molecules is necessary for the study of chemical and biological systems. Recently, deep learning has greatly accelerated the development of models based on quantum chemistry, making it possible to build...
Thermodynamics Molecular Conformation Coordination Complexes Zinc Models, Molecular Molecular Dynamics Simulation Quantum Theory Neural Networks, Computer
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Noncompact uniform universal approximation.

Neural networks : the official journal of the International Neural Network Society Feb 15, 2024
The universal approximation theorem is generalised to uniform convergence on the (noncompact) input space R. All continuous functions that vanish at infinity can be uniformly approximated by neural networks with one hidden layer, for all activation f...
Algorithms Quantum Theory Neural Networks, Computer
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From genome to clinic: The power of translational bioinformatics in improving human health.

Advances in protein chemistry and structural biology Feb 15, 2024
Translational bioinformatics (TBI) has transformed healthcare by providing personalized medicine and tailored treatment options by integrating genomic data and clinical information. In recent years, TBI has bridged the gap between genome and clinical...
Computational Biology Artificial Intelligence Humans Computing Methodologies Genomics Quantum Theory
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