AIMC Topic: Water

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Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules.

Journal of chemical information and modeling Sep 9, 2022
Water molecules at the ligand-protein interfaces play crucial roles in the binding of the ligands, but the behavior of protein-bound water is largely ignored in many currently used machine learning (ML)-based scoring functions (SFs). In an attempt to...
Machine Learning Protein Binding Proteins Water Molecular Docking Simulation Ligands
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gr Predictor: A Deep Learning Model for Predicting the Hydration Structures around Proteins.

Journal of chemical information and modeling Sep 6, 2022
Among the factors affecting biological processes such as protein folding and ligand binding, hydration, which is represented by a three-dimensional water site distribution function around the protein, is crucial. The typical methods for computing the...
Molecular Dynamics Simulation Proteins Water Deep Learning Ligands Thermodynamics
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Continuous Manufacturing and Molecular Modeling of Pharmaceutical Amorphous Solid Dispersions.

AAPS PharmSciTech Sep 2, 2022
Amorphous solid dispersions enhance solubility and oral bioavailability of poorly water-soluble drugs. The escalating number of drugs with poor aqueous solubility, poor dissolution, and poor oral bioavailability is an unresolved problem that requires...
Water Solubility Artificial Intelligence Chemistry, Pharmaceutical Excipients Drug Compounding Biological Availability
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Stepwise decomposition-integration-prediction framework for runoff forecasting considering boundary correction.

The Science of the total environment Aug 26, 2022
Predicting river runoff accurately is of substantial significance for flood control, water resource allocation, and basin ecological dispatching. To explore the reasonable and effective application of time series decomposition in runoff forecasting, ...
Water Forecasting Neural Networks, Computer Water Resources Reproducibility of Results
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Miniature Amphibious Robot Actuated by Rigid-Flexible Hybrid Vibration Modules.

Advanced science (Weinheim, Baden-Wurttemberg, Germany) Aug 18, 2022
Amphibious robots can undertake various tasks in terrestrial and aquatic environments for their superior environmental compatibility. However, the existing amphibious robots usually utilize multi-locomotion systems with transmission mechanisms, leadi...
Vibration Locomotion Robotics Water Swimming
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Deep learning for unravelling features of heterogeneous ice nucleation.

Proceedings of the National Academy of Sciences of the United States of America Aug 18, 2022
Ice Freezing Water Deep Learning
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Flow Pattern Identification of Oil-Water Two-Phase Flow Based on SVM Using Ultrasonic Testing Method.

Sensors (Basel, Switzerland) Aug 16, 2022
A flow pattern identification method combining ultrasonic transmission attenuation with an ultrasonic reflection echo is proposed for oil-water two-phase flow in horizontal pipelines. Based on the finite element method, two-dimensional geometric simu...
Support Vector Machine Ultrasonics Computer Simulation Water Transducers
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Accelerating hydrodynamic simulations of urban drainage systems with physics-guided machine learning.

Water research Aug 11, 2022
We propose and demonstrate a new approach for fast and accurate surrogate modelling of urban drainage system hydraulics based on physics-guided machine learning. The surrogates are trained against a limited set of simulation results from a hydrodynam...
Water Hydrology Hydrodynamics Machine Learning Physics
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The role of deep learning in urban water management: A critical review.

Water research Aug 11, 2022
Deep learning techniques and algorithms are emerging as a disruptive technology with the potential to transform global economies, environments and societies. They have been applied to planning and management problems of urban water systems in general...
Forecasting Algorithms Water Deep Learning Wastewater
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Design and applications of water irradiation devoid RF pulses for ultra-high field biomolecular NMR spectroscopy.

Physical chemistry chemical physics : PCCP Aug 10, 2022
Water suppression is of paramount importance for many biological and analytical NMR spectroscopy applications. Here, we report the design of a new set of binomial-like radio frequency (RF) pulses that elude water irradiation while exciting or refocus...
Radio Waves Magnetic Resonance Spectroscopy Water Algorithms Nuclear Magnetic Resonance, Biomolecular Magnetic Resonance Imaging Artificial Intelligence
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