Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case
Exascale computing has been a dream for ages and is close to becoming a reality that will
impact how molecular simulations are being performed, as well as the quantity and quality of …
impact how molecular simulations are being performed, as well as the quantity and quality of …
Visualizing the knowledge domain of pulsed light technology in the food field: A scientometrics review
M Ren, X Yu, AS Mujumdar, AEGA Yagoub… - Innovative Food Science …, 2021 - Elsevier
Pulsed Light (PL) is now recognized as a promising non-thermal food processing
technology with a wide range of applications in disinfection, extending shelf life, and …
technology with a wide range of applications in disinfection, extending shelf life, and …
Intelligent building construction management based on BIM digital twin
Y Jiang - Computational Intelligence and Neuroscience, 2021 - Wiley Online Library
In order to improve the construction effect of intelligent buildings, this paper combines the
BIM digital twin technology to construct the overall structure of the building construction …
BIM digital twin technology to construct the overall structure of the building construction …
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
The Open Databases Integration for Materials Design (OPTIMADE) application
programming interface (API) empowers users with holistic access to a growing federation of …
programming interface (API) empowers users with holistic access to a growing federation of …
Comprehensive detection and characterization of human druggable pockets through binding site descriptors
Druggable pockets are protein regions that have the ability to bind organic small molecules,
and their characterization is essential in target-based drug discovery. However, deriving …
and their characterization is essential in target-based drug discovery. However, deriving …
Modern design of rural green buildings based on big data technology
X Gao - Cities, 2023 - Elsevier
In order to explore the intelligent algorithms that can be used in the modern design of rural
green buildings, this paper conducts factor analysis based on the modern design …
green buildings, this paper conducts factor analysis based on the modern design …
pyKVFinder: an efficient and integrable Python package for biomolecular cavity detection and characterization in data science
Background Biomolecular interactions that modulate biological processes occur mainly in
cavities throughout the surface of biomolecular structures. In the data science era, structural …
cavities throughout the surface of biomolecular structures. In the data science era, structural …
Conserved water networks identification for drug design using density clustering approaches on positional and orientational data
This work describes the development and testing of a method for the identification and
classification of conserved water molecules and their networks from molecular dynamics …
classification of conserved water molecules and their networks from molecular dynamics …
Thermodynamics and kinetics of DNA and RNA dinucleotide hybridization to gaps and overhangs
Hybridization of short nucleic acid segments (< 4 nt) to single-strand templates occurs as a
critical intermediate in processes such as nonenzymatic nucleic acid replication and toehold …
critical intermediate in processes such as nonenzymatic nucleic acid replication and toehold …
Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations
Despite their wide use and far-reaching implications, molecular dynamics (MD) simulations
suffer from a lack of both traceability and reproducibility. We introduce Martignac …
suffer from a lack of both traceability and reproducibility. We introduce Martignac …