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10 results in Authors: Binju Wang

Theoretical and Computational Chemistry

Working Paper

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

Junjie Hu, Peng Wu, Qi Li, Shiyi Wang, Xianglu Xiao, Zhangming Niu, Binju Wang, Guang Yang

Version 1 posted 08 February 2024

318

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Theoretical and Computational Chemistry

Working Paper

On the Entanglement of Chromophore and Solvent Orbitals

Xinwei Ji, Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang, Yuezhi Mao, Yihan Shao

Version 1 posted 08 October 2024

186

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Theoretical and Computational Chemistry

Working Paper

Flavin-N5OOH: A powerful nucleophile and base in nature

Qiaoyu Zhang, Qianqian Chen, Sason Shaik, Binju Wang

Version 2 posted 17 November 2023

291

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Catalysis

Working Paper

Direct coordination of phenol reductants to copper enables the Cu(II) reduction in Lytic polysaccharide monooxygenases

Langxing Liao, Jian Kuang, Wei Peng, Peng Wu, Xianhang Sang, Heng Yin, Changlin Tian, Lu Yu, Binju Wang

Version 1 posted 23 September 2024

162

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Theoretical and Computational Chemistry

Working Paper

Preorganized Internal Electric Field Promotes a Double-displacement Mechanism for the Adenine Excision Reaction by Adenine DNA Glycosylase

Wenwen Diao, James D. Farrell, Binju Wang, Fangfu Ye, Zhanfeng Wang

Version 1 posted 26 May 2023

187

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Theoretical and Computational Chemistry

Working Paper

[4Fe-4S]-mediated proton-coupled electron transfer enables the efficient degradation of chloroalkenes by reductive dehalogenases

Xuan Zhang, Zikuan Wang, Zhen Li, Sason Shaik, Binju Wang

Version 1 posted 30 November 2022

288

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Theoretical and Computational Chemistry

Working Paper

pH Accelerates the Long-Range Electron Transfer for Lignin Degradation via Second-Sphere H-Bonding Interactions

Wenhan Fang, Shishi Feng, Zhihui Jiang, WanZhen Liang, Pengfei Li, Binju Wang

Version 1 posted 27 July 2022

253

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Theoretical and Computational Chemistry

Working Paper

Origins of the Selective C−S Bond Formation by the Non-Heme Iron EgtB

Peng Wu, Yang Gu, Langxing Liao, Yanfei Wu, JiaoYu Jin, Zhanfeng Wang, Jiahai Zhou, Sason Shaik, Binju Wang

Version 1 posted 23 June 2022

406

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Theoretical and Computational Chemistry

Working Paper

Enhancing MM/P(G)BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations and Virtual Screening Efficiency

Lina Dong, Pengfei Li, Binju Wang

Version 1 posted 04 September 2024

129

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Theoretical and Computational Chemistry

Working Paper

Conformational Isomerization of the Fe(III)-OH Species Enables Selective Halogenation in Non-Heme Iron Halogenase BesD and Hydroxylase-Evolved Halogenase

Jinyan Zhang, Yifan Li, Wenli Yuan, Xuan Zhang, Yubing Si, Binju Wang

Version 1 posted 16 April 2024

263

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10 results in Binju Wang in Authors: Binju Wang

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

On the Entanglement of Chromophore and Solvent Orbitals

Flavin-N5OOH: A powerful nucleophile and base in nature

Direct coordination of phenol reductants to copper enables the Cu(II) reduction in Lytic polysaccharide monooxygenases

Preorganized Internal Electric Field Promotes a Double-displacement Mechanism for the Adenine Excision Reaction by Adenine DNA Glycosylase

[4Fe-4S]-mediated proton-coupled electron transfer enables the efficient degradation of chloroalkenes by reductive dehalogenases

pH Accelerates the Long-Range Electron Transfer for Lignin Degradation via Second-Sphere H-Bonding Interactions

Origins of the Selective C−S Bond Formation by the Non-Heme Iron EgtB

Enhancing MM/P(G)BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations and Virtual Screening Efficiency

Conformational Isomerization of the Fe(III)-OH Species Enables Selective Halogenation in Non-Heme Iron Halogenase BesD and Hydroxylase-Evolved Halogenase

10 results in Authors: Binju Wang