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Molecular structure

New distance measure for comparing protein using cellular automata image

Luryane F. Souza, Hernane B. de B. Pereira, [ ... ], Marcelo A. Moret

Structure of BTK kinase domain with the second-generation inhibitors acalabrutinib and tirabrutinib

David Y. Lin, Amy H. Andreotti

Discovery of novel RARα agonists using pharmacophore-based virtual screening, molecular docking, and molecular dynamics simulation studies

Atefeh Ghorayshian, Mahshid Danesh, Tahereh Mostashari-Rad, Afshin fassihi

Comparing molecular representations, e-nose signals, and other featurization, for learning to smell aroma molecules

Tanoy Debnath, Samy Badreddine, Priyadarshini Kumari, Michael Spranger

Construction and optimization of macromolecular structure model of Tiebei lignite

Jinzhang Jia, Lingyi Xiao, [ ... ], Yumo Wu

Edge valency-based entropies of tetrahedral sheets of clay minerals

Yong Tang, Muhammad Labba, [ ... ], Xiujun Zhang

CryoEM structure and Alphafold molecular modelling of a novel molluscan hemocyanin

Gaia Pasqualetto, Andrew Mack, [ ... ], Mark T. Young

Hydrogen gas sensing performance of a carbon-doped boron nitride nanoribbon at elevated temperatures

Ainun Khairiyah Taib, Zaharah Johari, [ ... ], Afiq Hamzah

A deep graph convolutional neural network architecture for graph classification

Yuchen Zhou, Hongtao Huo, Zhiwen Hou, Fanliang Bu

Implementation of a cylindrical distribution function for the analysis of anisotropic molecular dynamics simulations

Richard J. Mandle

Molecular structure characterization analysis and molecular model construction of anthracite

Jinzhang Jia, Yumo Wu, [ ... ], Yinuo Chen

A unified fixed point approach to study the existence of solutions for a class of fractional boundary value problems arising in a chemical graph theory

Wutiphol Sintunavarat, Ali Turab

Measuring dissolved black carbon in water via aqueous, inorganic, high-performance liquid chromatography of benzenepolycarboxylic acid (BPCA) molecular markers

Riley Barton, Sasha Wagner

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