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Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

470

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Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

325

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1

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Biological and Medicinal Chemistry

Working Paper

Synthesis and Pharmacokinetic Study of a 11C-Labeled Cholesterol 24-Hydroxylase Inhibitor Using ‘In-Loop’ [11C]CO2 Fixation Method

Zhen Chen, Jiahui Chen, Natalia Mast, Jian Rong, Xiaoyun Deng, Tuo Shao, Hualong Fu, Qingzhen Yu, Jiyun Sun, Yihan Shao, Lee Josephson, Thomas Lee Collier, Irina Pikuleva, Steven Liang

Version 1 posted 22 January 2020

510

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Organic Chemistry

Working Paper

Sulfenylnitrene-Mediated Nitrogen-Atom Insertion into Pyrroles, Indoles, and Imidazoles

Bidhan Ghosh, Prakash Kafle, Rishav Mukherjee, Randall Welles, Deacon Herndon, Kenneth Nicholas, Yihan Shao, Indrajeet Sharma

Version 1 posted 12 February 2024

1,167

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Theoretical and Computational Chemistry

Working Paper

Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions

Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao

Version 1 posted 25 August 2023

307

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Biological and Medicinal Chemistry

Working Paper

Imaging poly(ADP-ribose) polymerase-1 (PARP1) in vivo with 18F-labeled brain penetrant positron emission tomography (PET) ligand

Xin Zhou, Jiahui Chen, Jimmy S. Patel, Wenqing Ran, Yinlong Li, Richard S. Van, Mostafa M. H. Ibrahim, Chunyu Zhao, Yabiao Gao, Jian Rong, Ahmad F. Chaudhary, Guocong Li, Junqi Hu, April T. Davenport, James D. Daunais, Yihan Shao, Chongzhao Ran, Thomas L. Collier, Ahmed Haider, David M. Schuster, Allan Levey, Lu Wang, Gabriel Corfas, Steven H. Liang

Version 2 posted 08 February 2024

321

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Biological and Medicinal Chemistry

Working Paper

The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H

Simon L. Dürr, Olga Bohuszewicz, Reynier Suardiaz, Pablo G. Jambrina, Christine Peter, Yihan Shao, Edina Rosta

Version 1 posted 13 June 2019

716

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2

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

Xiaoliang Pan, junjie yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang, Jingzhi Pu, Ye Mei, Kwangho Nam, Yihan Shao

Version 1 posted 09 June 2021

633

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1

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Analytical Chemistry

Working Paper

Smart Chemiluminescence Probes and Dual-Amplification of Signal for Detection of Amyloid Beta Species in Alzheimer’s Disease Model

Jing Yang, Wei Yin, Richard Van, Keyi Yin, Peng Wang, Chao Zheng, Biyue Zhu, Kathleen Ran, Can Zhang, Yihan Shao, Chongzhao Ran

Version 1 posted 20 April 2020

638

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Theoretical and Computational Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

Xiaoliang Pan, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, Yihan Shao

Version 1 posted 16 July 2019

556

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21 results in Yihan Shao in Authors: Yihan Shao

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

Synthesis and Pharmacokinetic Study of a 11C-Labeled Cholesterol 24-Hydroxylase Inhibitor Using ‘In-Loop’ [11C]CO2 Fixation Method

Sulfenylnitrene-Mediated Nitrogen-Atom Insertion into Pyrroles, Indoles, and Imidazoles

Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions

Imaging poly(ADP-ribose) polymerase-1 (PARP1) in vivo with 18F-labeled brain penetrant positron emission tomography (PET) ligand

The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

Smart Chemiluminescence Probes and Dual-Amplification of Signal for Detection of Amyloid Beta Species in Alzheimer’s Disease Model

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching

21 results in Authors: Yihan Shao