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Chemical Science
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May 28, 2026
End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformers
Chao Han, Xiaolin Pan, Yingkai Zhang
Journal of Chemical Information and Modeling
|
January 17, 2025
Normalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening
Song Xia, Yaowen Gu, Yingkai Zhang
The Journal of Physical Chemistry. B
|
June 17, 2010
Catalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations
Yanzi Zhou, Shenglong Wang, Yingkai Zhang
Journal of Chemical Information and Modeling
|
March 4, 2026
Fine-Tuning DiffDock-L for Allosteric Kinase Docking
Eric Chen, Justin Green, Yingkai Zhang
Journal of the American Chemical Society
|
March 4, 2008
How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulations
Po Hu, Shenglong Wang, Yingkai Zhang
Communications Chemistry
|
November 12, 2025
Topological deep learning for enhancing peptide-protein complex prediction
Xuhang Dai, Rui Wang, Yingkai Zhang
Journal of Chemical Theory and Computation
|
May 31, 2019
Predicting Molecular Energy Using Force-Field Optimized Geometries and Atomic Vector Representations Learned from an Improved Deep Tensor Neural Network
Jianing Lu, Cheng Wang, Yingkai Zhang
Journal of Chemical Theory and Computation
|
January 6, 2023
Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental Properties
Song Xia, Dongdong Zhang, Yingkai Zhang
Journal of the American Chemical Society
|
October 1, 2009
Importance of charge independent effects in readout of the trimethyllysine mark by HP1 chromodomain
Zhenyu Lu, Jonathan Lai, Yingkai Zhang
The Journal of Physical Chemistry. B
|
March 29, 2007
Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9
Shenglong Wang, Po Hu, Yingkai Zhang
Page
of 15
Search research articles
Search
Showing results (21-30 of 150) with videos related to
Sort By:
Page
of 15
Chemical Science
|
May 28, 2026
End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformers
Chao Han, Xiaolin Pan, Yingkai Zhang
Journal of Chemical Information and Modeling
|
January 17, 2025
Normalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening
Song Xia, Yaowen Gu, Yingkai Zhang
The Journal of Physical Chemistry. B
|
June 17, 2010
Catalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations
Yanzi Zhou, Shenglong Wang, Yingkai Zhang
Journal of Chemical Information and Modeling
|
March 4, 2026
Fine-Tuning DiffDock-L for Allosteric Kinase Docking
Eric Chen, Justin Green, Yingkai Zhang
Journal of the American Chemical Society
|
March 4, 2008
How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulations
Po Hu, Shenglong Wang, Yingkai Zhang
Communications Chemistry
|
November 12, 2025
Topological deep learning for enhancing peptide-protein complex prediction
Xuhang Dai, Rui Wang, Yingkai Zhang
Journal of Chemical Theory and Computation
|
May 31, 2019
Predicting Molecular Energy Using Force-Field Optimized Geometries and Atomic Vector Representations Learned from an Improved Deep Tensor Neural Network
Jianing Lu, Cheng Wang, Yingkai Zhang
Journal of Chemical Theory and Computation
|
January 6, 2023
Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental Properties
Song Xia, Dongdong Zhang, Yingkai Zhang
Journal of the American Chemical Society
|
October 1, 2009
Importance of charge independent effects in readout of the trimethyllysine mark by HP1 chromodomain
Zhenyu Lu, Jonathan Lai, Yingkai Zhang
The Journal of Physical Chemistry. B
|
March 29, 2007
Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9
Shenglong Wang, Po Hu, Yingkai Zhang
Page
of 15