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6 results in Authors: Bojun Liu

Physical Chemistry

Working Paper

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal-organic frameworks

Jonathan Owens, Bojun Feng, Jie Liu, David Moore

Version 1 posted 09 February 2024

192

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Biological and Medicinal Chemistry

Working Paper

FeatureDock: Protein-Ligand Docking Guided by Physicochemical Feature-Based Local Environment Learning using Transformer

Mingyi Xue, Bojun Liu, Siqin Cao, Xuhui Huang

Version 1 posted 11 July 2024

791

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Theoretical and Computational Chemistry

Working Paper

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

Bojun Liu, Mingyi Xue, Yunrui Qiu, Kirill Konovalov, Michael O’Connor, Xuhui Huang

Version 1 posted 18 May 2023

674

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Citations

Theoretical and Computational Chemistry

Working Paper

Memory Kernel Minimization Based Neural Networks for Discovering Slow Collective Variables of Biomolecular Dynamics

Bojun Liu, Siqin Cao, Jordan G Boysen, Mingyi Xue, Xuhui Huang

Version 1 posted 04 September 2024

279

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Theoretical and Computational Chemistry

Working Paper

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

Bojun Liu, Jordan G. Boysen, Ilona Christy Unarta, Xuefeng Du, Yixuan Li, Xuhui Huang

Version 1 posted 23 January 2024

837

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Physical Chemistry

Working Paper

Infrared Free Induction Decay (IR-FID) of Non-Interfacial Origin Observed in the Interfacial Sum-Frequency Generation Vibrational Spectroscopy (SFG-VS)

Bojun Zhao, Xingxing Peng, Li Zhang, Jingming Cao, Shuyi Yang, An-An Liu, Hongfei Wang

Version 1 posted 27 October 2023

290

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6 results in Bojun Liu in Authors: Bojun Liu

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal-organic frameworks

FeatureDock: Protein-Ligand Docking Guided by Physicochemical Feature-Based Local Environment Learning using Transformer

GraphVAMPnets for Uncovering Slow Collective Variables of Self-Assembly Dynamics

Memory Kernel Minimization Based Neural Networks for Discovering Slow Collective Variables of Biomolecular Dynamics

Exploring Transition States of Protein Conformational Changes via Out-of-Distribution Detection in the Hyperspherical Latent Space

Infrared Free Induction Decay (IR-FID) of Non-Interfacial Origin Observed in the Interfacial Sum-Frequency Generation Vibrational Spectroscopy (SFG-VS)

6 results in Authors: Bojun Liu