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6 results in Authors: Qingyi Yang

Theoretical and Computational Chemistry

Working Paper

Optimal Designs of Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability

Qingyi Yang, Woodrow W. Burchett, Gregory S. Steeno, David L. Mobley, Xinjun Hou

Version 2 posted 02 May 2019

934

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Theoretical and Computational Chemistry

Working Paper

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Bai Xue, Qingyi Yang, Qiaochu Zhang, Xiao Wan, Dong Fang, Xiaolu Lin, Guangxu Sun, Gianpaolo Gobbo, Fenglei Cao, Alan Mathiowetz, Benjamin Burke, Robert Kumpf, Brajesh Rai, Geoffrey Wood, Frank Pickard, Junmei Wang, Peiyu Zhang, Jian Ma, Alan Jiang, Shuhao Wen, Xinjun Hou, Junjie Zou, Mingjun Yang

Version 3 posted 09 November 2023

1,189

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Organic Chemistry

Working Paper

Total Biosynthesis of Cotylenin Diterpene Glycosides

Zhenhua Guan, Nanyu Yao, Wenling Yuan, Fengli Li, Yang Xiao, Mewlude Rehmutulla, Chunmei Chen, Hucheng Zhu, Yuan Zhou, Qingyi Tong, Zheng Xiang, Ying Ye, Yonghui Zhang

Version 1 posted 06 June 2024

409

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Organic Chemistry

Working Paper

Probing the Chemical "Reactome" with High Throughput Experimentation Data

Emma King-Smith, Simon Berritt, Louise Bernier, Xinjun Hou, Jacquelyn Klug-McLeod, Jason Mustakis, Neal Sach, Joseph Tucker, Qingyi Yang, Roger Howard, Alpha Lee

Version 2 posted 06 September 2023

1,339

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Citations

Organic Chemistry

Working Paper

Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning

Emma King-Smith, Felix A. Faber, Usa Reilly, Anton V. Sinitskiy, Qingyi Yang, Bo Liu, Dennis Hyek, Alpha A. Lee

Version 3 posted 06 September 2023

1,167

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Theoretical and Computational Chemistry

Working Paper

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

Brajesh Rai, Vishnu Sresht, Qingyi Yang, Rayomond J. Unwalla, Meihua Tu, Alan M. Mathiowetz, Gregory A. Bakken

Version 1 posted 24 December 2020

1,315

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6 results in Qingyi Yang in Authors: Qingyi Yang

Optimal Designs of Pairwise Calculation: an Application to Free Energy Perturbation in Minimizing Prediction Variability

Development and Comprehensive Benchmark of a High Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Total Biosynthesis of Cotylenin Diterpene Glycosides

Probing the Chemical "Reactome" with High Throughput Experimentation Data

Predictive Minisci and P450 Late Stage Functionalization with Transfer Learning

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics

6 results in Authors: Qingyi Yang