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Boltzmann generators: Sampling equilibrium states of many-body systems with deep learning
9小时前
待确认
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
10小时前
已完结
Computational and deep-learning-guided design of raspberry ketone synthase towards concurrent gains in activity and thermostability
12天前
已完结
Scalable ergothioneine production via integrating chemical methylation and rhodanese-catalyzed C S bond formation
25天前
已完结
Scalable ergothioneine production via integrating chemical methylation and rhodanese-catalyzed C S bond formation
25天前
已完结
Exploration of novel hydroxamate zinc binding group inhibitors against HDAC-1-3 enzymes by AI-based virtual screening: atomistic insights from steered molecular dynamics
1个月前
已完结
Mutational analysis of 6‐aminohexanoate‐dimer hydrolase: Relationship between nylon oligomer hydrolytic and esterolytic activities
1个月前
已完结
Multidimensional computational strategies enhance the thermostability of alpha-galactosidase
1个月前
已完结
Artificial Intelligence-Driven de Novo Design of Robust Enzymes to Enhance Their Performance
1个月前
已完结
Discovery of potent ALK tyrosine kinase inhibitors for thyroid cancer via machine learning modeling, molecular docking, MD simulations, and DFT study
1个月前
已完结
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