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Molecular structure

Plant-recycling of waste tyre rubber into asphalt binder for sustainability: Insight into physicochemical behavior during terminal production

Hongwei Zhang, Xiaoxing Zhang, Haifeng Wang, Xiong Xu

MG-DIFF: A novel molecular graph diffusion model for molecular generation and optimization

Xiaochen Zhang, Shuangxi Wang, Ying Fang, Qiankun Zhang

Information-theoretic multi-scale geometric pre-training for enhanced molecular property prediction

Xiaoyu Hu, Xiuyuan Zhao, Jiyuan Wang, Yongbin Yang

In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, [ ... ], Ana Heloneida de Araujo Morais

KG-MACNF: A nonlinear cross-modal fusion model for predicting drug-target interactions via multi-relational embedding and fine-grained structure

Yihan Feng, Xixin Yang, [ ... ], Qi Cheng

The crystal structure of Thermus thermophilus UMP kinase complexed with a phosphoryl group acceptor and donor

Kenji Fukui, Anzu Nishiwaki, [ ... ], Ryoji Masui

A water solubility prediction algorithm based on the StackBoost model

Bin Pan, Xiaoyu Hou, [ ... ], Shuangcai Li

An automated software-assisted approach for exploring metabolic susceptibility and degradation products in macromolecules using high-resolution mass spectrometry

Paula Cifuentes, Ismael Zamora, [ ... ], Bridget A. Becker

Study of factors affecting the blend of virgin and aged asphalt binder based on molecular dynamics simulation

Fuming Liu, Aoyun Qi

ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, [ ... ], Aleksandra Swiercz

PairReg: A method for enhancing the learning of molecular structure representation in equivariant graph neural networks

Zhen Ren, Yu Liu, Sen Zhang

Constitutive relationship between pore-permeability and molecular structure of bituminous coal based on the Kozeny-Carman equation

Mingkun Pang, Tianyu Zhang, [ ... ], Hongyu Pan

Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin

Jian Gao, Rong Dong, [ ... ], Ye-Wang Zhang

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