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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
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...

gr Predictor: A Deep Learning Model for Predicting the Hydration Structures around Proteins.

Journal of chemical information and modeling
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...

Continuous Manufacturing and Molecular Modeling of Pharmaceutical Amorphous Solid Dispersions.

AAPS PharmSciTech
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...

Stepwise decomposition-integration-prediction framework for runoff forecasting considering boundary correction.

The Science of the total environment
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, ...

Miniature Amphibious Robot Actuated by Rigid-Flexible Hybrid Vibration Modules.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)
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...

Deep learning for unravelling features of heterogeneous ice nucleation.

Proceedings of the National Academy of Sciences of the United States of America

Flow Pattern Identification of Oil-Water Two-Phase Flow Based on SVM Using Ultrasonic Testing Method.

Sensors (Basel, Switzerland)
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...

Accelerating hydrodynamic simulations of urban drainage systems with physics-guided machine learning.

Water research
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...

The role of deep learning in urban water management: A critical review.

Water research
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...