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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

751

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

Yunwen Tao, Zheng Pei, Nicole Bellonzi, Yuezhi Mao, zhu zou, Wanzhen Liang, Zhibo Yang, Yihan Shao

Version 2 posted 22 July 2019

908

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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

527

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Biological and Medicinal Chemistry

Working Paper

Exploring CRISPR-Cas9 HNH-Domain Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation

Richard Van, Xiaoliang Pan, Saadi Rostami, Jin Liu, Pratul Agarwal, Bernard Brooks, Rakhi Rajan, Yihan Shao

Version 1 posted 04 October 2024

146

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Catalysis

Working Paper

Hydrogen-Atom Binding Energy of Structurally Well-defined Cerium Oxide Nodes at the Metal−Organic Framework-Liquid Interfaces

Zachary Ingram, Chance Lander, Madeleine Oliver, Nazmiye Gokce Altincekic, Liangliang Huang, Yihan Shao, Hyunho Noh

Version 2 posted 15 April 2024

237

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Theoretical and Computational Chemistry

Working Paper

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

Juejie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, YIhan Shao

Version 2 posted 14 March 2022

321

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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 2 posted 26 September 2024

2,102

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Theoretical and Computational Chemistry

Working Paper

The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

Xiaoliang Pan, Ryan Snyder, Jia-Ning Wang, Chance Lander, Carly Wickizer, Richard Van, Andrew Chesney, Yuanfei Xue, Yuezhi Mao, Ye Mei, Jingzhi Pu, Yihan Shao

Version 1 posted 25 August 2023

569

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Theoretical and Computational Chemistry

Working Paper

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

Jesse Di Censo, Chance Lander, Zheng Pei, Tien Le, G. T. Kusun Kalhara Gunasooriya, Bin Wang, Yuezhi Mao, Yihan Shao

Version 1 posted 15 October 2024

124

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Inorganic Chemistry

Working Paper

Electrochemically Determined, and Structurally Justified Thermo-chemistry of H-atom Transfer on Ti-Oxo Nodes of the Colloidal Met-al–Organic Framework, Ti-MIL-125

Nazmiye Gokce Altincekic, Chance Lander, Ayman Roslend, Yihan Shao, Hyunho Noh

Version 1 posted 30 July 2024

177

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Refine Search

25 results in Yihan Shao in Authors: Yihan Shao

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

Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

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

Exploring CRISPR-Cas9 HNH-Domain Catalyzed DNA Cleavage Using Accelerated Quantum Mechanical Molecular Mechanical Free Energy Simulation

Hydrogen-Atom Binding Energy of Structurally Well-defined Cerium Oxide Nodes at the Metal−Organic Framework-Liquid Interfaces

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

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

The Training of Machine Learning Potentials for Reactive Systems: A Colab Tutorial on Basic Models

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

Electrochemically Determined, and Structurally Justified Thermo-chemistry of H-atom Transfer on Ti-Oxo Nodes of the Colloidal Met-al–Organic Framework, Ti-MIL-125

25 results in Authors: Yihan Shao