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Molecular structure

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

Exploring entropy measures with topological indices on colorectal cancer drugs using curvilinear regression analysis and machine learning approaches

Maria Fazal, Salma Kanwal, Muhammad Taskeen Raza, Asima Razzaque

Investigating SnO_x/Graphene Oxide heterostructure for methane sensing and its application as a tunable light absorber for optoelectronic devices

Manoj Kumar, Purnendu Shekhar Pandey, [ ... ], Balkeshwar Singh

Study on the aging performance of SBS modified asphalt in humid and hot environment

Xiaoyan Liu, Ping Li, Jingsheng Pan

Prediction of drug-target interactions based on substructure subsequences and cross-public attention mechanism

Haikuo Shi, Jing Hu, [ ... ], Xin Xu

A novel approach to explore common prime divisor graphs and their degree based topological descriptor

Ali N. A. Koam, Azeem Haider, Ali Ahmad, Moin Akhtar Ansari

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