Yihan Shao

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 51

Top Venues

Journal of chemical theory and computation

Journal of medicinal chemistry

The Journal of chemical physics

The journal of physical chemistry. A

University of Oklahoma

University of California Berkeley (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Oklahoma Aug 16 2016

United States

Assistant Professor :: Chemistry

Q-Chem, Inc.

United States

Principal Scientist and Head of Developer Relations

Q-Chem, Inc.

United States

Senior Scientist

Q-Chem, Inc.

United States

Staff Scientist

Education History

University of California Berkeley Sep 01 1997 - Aug 31 2002

United States

PHD :: Chemistry

Nanjing University Sep 01 1989 - Jun 30 1993

China

BSC

Publications

Zhen Chen, Jiahui Chen, Wakana Mori, Yongjia Yi, Jian Rong, Yinlong Li, Erick R Calderon Leon, Tuo Shao, Zhendong Song, Tomoteru Yamasaki, Hideki Ishii, Yiding Zhang, Tomomi Kokufuta, Kuan Hu, Lin Xie, Lee Josephson, Richard Van, Yihan Shao, Stewart Factor, Ming-Rong Zhang, Steven H Liang
Preclinical Evaluation of Novel Positron Emission Tomography (PET) Probes for Imaging Leucine-Rich Repeat Kinase 2 (LRRK2). Journal of medicinal chemistry 67 (4) (2024)
Kwangho Nam, Yihan Shao, Dan T Major, Magnus Wolf-Watz
Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development. ACS omega 9 (7) (2024)
Titouan B Duston, Zhen Tao, Xuezhi Bian, Mansi Bhati, Jonathan Rawlinson, Robert G Littlejohn, Zheng Pei, Yihan Shao, Joseph E Subotnik
A Phase-Space Electronic Hamiltonian For Vibrational Circular Dichroism. Journal of chemical theory and computation (2024)
Yinlong Li, Kenneth Dahl, Peter Johnström, Katarina Varnäs, Lars Farde, Christer Halldin, Amy Medd, Donna Maier, Mark E Powell, Jiahui Chen, Richard Van, Jimmy Patel, Ahmad Chaudhary, Yabiao Gao, Zhendong Song, Ahmed Haider, Yihan Shao, Charles S Elmore, Steven H Liang, Magnus Schou
Radiosynthesis and Evaluation of 11C-Labeled Isoindolone-Based Positive Allosteric Modulators for Positron Emission Tomography Imaging of Metabotropic Glutamate Receptor 2. ACS pharmacology & translational science 7 (8) (2024)
Zhen Chen, Jiahui Chen, Wakana Mori, Yongjia Yi, Jian Rong, Yinlong Li, Erick R Calderon Leon, Tuo Shao, Zhendong Song, Tomoteru Yamasaki, Hideki Ishii, Yiding Zhang, Tomomi Kokufuta, Kuan Hu, Lin Xie, Lee Josephson, Richard Van, Yihan Shao, Stewart Factor, Ming-Rong Zhang, Steven H Liang
Preclinical Evaluation of Novel Positron Emission Tomography (PET) Probes for Imaging Leucine-Rich Repeat Kinase 2 (LRRK2). Journal of medicinal chemistry 67 (4) (2024)
Zhen Chen, Jiahui Chen, Wakana Mori, Yongjia Yi, Jian Rong, Yinlong Li, Erick R Calderon Leon, Tuo Shao, Zhendong Song, Tomoteru Yamasaki, Hideki Ishii, Yiding Zhang, Tomomi Kokufuta, Kuan Hu, Lin Xie, Lee Josephson, Richard Van, Yihan Shao, Stewart Factor, Ming-Rong Zhang, Steven H Liang
Preclinical Evaluation of Novel Positron Emission Tomography (PET) Probes for Imaging Leucine-Rich Repeat Kinase 2 (LRRK2). Journal of medicinal chemistry 67 (4) (2024)
Zhen Chen, Jiahui Chen, Wakana Mori, Yongjia Yi, Jian Rong, Yinlong Li, Erick R Calderon Leon, Tuo Shao, Zhendong Song, Tomoteru Yamasaki, Hideki Ishii, Yiding Zhang, Tomomi Kokufuta, Kuan Hu, Lin Xie, Lee Josephson, Richard Van, Yihan Shao, Stewart Factor, Ming-Rong Zhang, Steven H Liang
Preclinical Evaluation of Novel Positron Emission Tomography (PET) Probes for Imaging Leucine-Rich Repeat Kinase 2 (LRRK2). Journal of medicinal chemistry (2024)
Kwangho Nam, Yihan Shao, Dan T Major, Magnus Wolf-Watz
Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development. ACS omega 9 (7) (2024)
Zhen Chen, Jiahui Chen, Wakana Mori, Yongjia Yi, Jian Rong, Yinlong Li, Erick R Calderon Leon, Tuo Shao, Zhendong Song, Tomoteru Yamasaki, Hideki Ishii, Yiding Zhang, Tomomi Kokufuta, Kuan Hu, Lin Xie, Lee Josephson, Richard Van, Yihan Shao, Stewart Factor, Ming-Rong Zhang, Steven H Liang
Preclinical Evaluation of Novel Positron Emission Tomography (PET) Probes for Imaging Leucine-Rich Repeat Kinase 2 (LRRK2). Journal of medicinal chemistry 67 (4) (2024)
Yinlong Li, Kenneth Dahl, Peter Johnström, Katarina Varnäs, Lars Farde, Christer Halldin, Amy Medd, Donna Maier, Mark E Powell, Jiahui Chen, Richard Van, Jimmy Patel, Ahmad Chaudhary, Yabiao Gao, Zhendong Song, Ahmed Haider, Yihan Shao, Charles S Elmore, Steven H Liang, Magnus Schou
Radiosynthesis and Evaluation of 11C-Labeled Isoindolone-Based Positive Allosteric Modulators for Positron Emission Tomography Imaging of Metabotropic Glutamate Receptor 2. ACS pharmacology & translational science 7 (8) (2024)
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
Training machine learning potentials for reactive systems: A Colab tutorial on basic models. Journal of computational chemistry (2023)
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. RSC advances 13 (7) (2023)
Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao
Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions. Journal of chemical theory and computation (2023)
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. RSC advances 13 (7) (2023)
Vishikh Athavale, Hung-Hsuan Teh, Yihan Shao, Joseph E Subotnik
Analytical gradients and derivative couplings for the TDDFT-1D method. The Journal of chemical physics 157 (24) (2023)
Maximilian F S J Menger, Qi Ou, Yihan Shao, Shirin Faraji, Joseph E Subotnik, D Vale Cofer-Shabica
Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase. The journal of physical chemistry. A (2023)
Songyuan Yao, Richard Van, Xiaoliang Pan, Ji Hwan Park, Yuezhi Mao, Jingzhi Pu, Ye Mei, Yihan Shao
Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. RSC advances 13 (7) (2023)
Jia-Ning Wang, Yuanfei Xue, Pengfei Li, Xiaoliang Pan, Meiting Wang, Yihan Shao, Yan Mo, Ye Mei
Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls. The journal of physical chemistry letters (2023)
WanZhen Liang, Zheng Pei, Yuezhi Mao, Yihan Shao
Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges. The Journal of chemical physics 156 (21) (2022)
Biyue Zhu, Jing Yang, Richard Van, Fan Yang, Yue Yu, Astra Yu, Kathleen Ran, Keyi Yin, Yingxia Liang, Xunuo Shen, Wei Yin, Se Hoon Choi, Ying Lu, Changning Wang, Yihan Shao, Liang Shi, Rudolph E Tanzi, Can Zhang, Yan Cheng, Zhirong Zhang, ChongZhao Ran
Epitope alteration by small molecules and applications in drug discovery. Chemical science 13 (27) (2022)
Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam, Yihan Shao
Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian. The journal of physical chemistry. B (2022)
Kenneth M Nicholas, Chance Lander, Yihan Shao
Computational Evaluation of Potential Molecular Catalysts for Nitrous Oxide Decomposition. Inorganic chemistry 61 (37) (2022)
Ryan Snyder, Bryant Kim, Xiaoliang Pan, Yihan Shao, Jingzhi Pu
Facilitating ab initio QM/MM free energy simulations by Gaussian process regression with derivative observations. Physical chemistry chemical physics : PCCP 24 (41) (2022)
Bryant Kim, Ryan Snyder, Mulpuri Nagaraju, Yan Zhou, Pedro Ojeda-May, Seth Keeton, Mellisa Hege, Yihan Shao, Jingzhi Pu
Reaction Path-Force Matching in Collective Variables: Determining Ab Initio QM/MM Free Energy Profiles by Fitting Mean Force. Journal of chemical theory and computation 17 (8) (2021)
Junbo Chen, Jin Kato, Jason B Harper, Yihan Shao, Junming Ho
On the Accuracy of QM/MM Models: A Systematic Study of Intramolecular Proton Transfer Reactions of Amino Acids in Water. The journal of physical chemistry. B 125 (32) (2021)
Xiaoliang Pan, Junjie Yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang, Jingzhi Pu, Ye Mei, Kwangho Nam, Yihan Shao
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions. Journal of chemical theory and computation 17 (9) (2021)
Bryant Kim, Yihan Shao, Jingzhi Pu
Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability. Journal of chemical theory and computation (2021)
Zheng Pei, Qi Ou, Yuezhi Mao, Junjie Yang, Aurélien de la Lande, Felix Plasser, WanZhen Liang, Zhigang Shuai, Yihan Shao
Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. The journal of physical chemistry letters 12 (11) (2021)
Xiaoliang Pan, Kwangho Nam, Evgeny Epifanovsky, Andrew C Simmonett, Edina Rosta, Yihan Shao
A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations. The Journal of chemical physics 154 (2) (2021)
Xiaoyun Deng, Fernando Salgado-Polo, Tuo Shao, Zhiwei Xiao, Richard Van, Jiahui Chen, Jian Rong, Ahmed Haider, Yihan Shao, Lee Josephson, Anastassis Perrakis, Steven H Liang
Imaging Autotaxin In Vivo with 18F-Labeled Positron Emission Tomography Ligands. Journal of medicinal chemistry 64 (20) (2021)
Qi Ou, Yihan Shao, Zhigang Shuai
Enhanced Reverse Intersystem Crossing Promoted by Triplet Exciton-Photon Coupling. Journal of the American Chemical Society 143 (42) (2021)
Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan, Yan Mo, Yihan Shao, Lu Wang, Ye Mei
Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential. The journal of physical chemistry. A 125 (50) (2021)
Jia-Ning Wang, Wei Liu, Pengfei Li, Yan Mo, Wenxin Hu, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei
Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 4. Adaptive QM/MM. Journal of chemical theory and computation 17 (3) (2021)
Jian Rong, Wakana Mori, Xiaotian Xia, Michael A Schafroth, Chunyu Zhao, Richard S Van, Tomoteru Yamasaki, Jiahui Chen, Zhiwei Xiao, Ahmed Haider, Daisuke Ogasawara, Atsuto Hiraishi, Tuo Shao, Yiding Zhang, Zhen Chen, Fuwen Pang, Kuan Hu, Lin Xie, Masayuki Fujinaga, Katsushi Kumata, Yuancheng Gou, Yang Fang, Shuyin Gu, Huiyi Wei, Liang Bao, Hao Xu, Thomas L Collier, Yihan Shao, Richard E Carson, Benjamin F Cravatt, Lu Wang, Ming-Rong Zhang, Steven H Liang
Novel Reversible-Binding PET Ligands for Imaging Monoacylglycerol Lipase Based on the Piperazinyl Azetidine Scaffold. Journal of medicinal chemistry 64 (19) (2021)
Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei
Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States. Journal of chemical theory and computation 16 (11) (2020)
Tomoteru Yamasaki, Xiaofei Zhang, Katsushi Kumata, Yiding Zhang, Xiaoyun Deng, Masayuki Fujinaga, Zhen Chen, Wakana Mori, Kuan Hu, Hidekatsu Wakizaka, Akiko Hatori, Lin Xie, Masanao Ogawa, Nobuki Nengaki, Richard Van, Yihan Shao, Douglas J Sheffler, Nicholas D P Cosford, Steven H Liang, Ming-Rong Zhang
Identification and Development of a New Positron Emission Tomography Ligand 4-(2-Fluoro-4-[11C]methoxyphenyl)-5-((1-methyl-1H-pyrazol-3-yl)methoxy)picolinamide for Imaging Metabotropic Glutamate Receptor Subtype 2 (mGlu2). Journal of medicinal chemistry 63 (20) (2020)
Xiaoliang Pan, Pengfei Li, Junming Ho, Jingzhi Pu, Ye Mei, Yihan Shao
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching. Physical chemistry chemical physics : PCCP 21 (37) (2019)
Pengfei Li, Fengjiao Liu, Yihan Shao, Ye Mei
Computational Insights into Endo/Exo Selectivity of the Diels-Alder Reaction in Explicit Solvent at Ab Initio Quantum Mechanical/Molecular Mechanical Level. The journal of physical chemistry. B 123 (24) (2019)
Zhen Chen, Wakana Mori, Hualong Fu, Michael A Schafroth, Akiko Hatori, Tuo Shao, Genwei Zhang, Richard S Van, Yiding Zhang, Kuan Hu, Masayuki Fujinaga, Lu Wang, Vasily Belov, Daisuke Ogasawara, Pilar Giffenig, Xiaoyun Deng, Jian Rong, Qingzhen Yu, Xiaofei Zhang, Mikhail I Papisov, Yihan Shao, Thomas L Collier, Jun-An Ma, Benjamin F Cravatt, Lee Josephson, Ming-Rong Zhang, Steven H Liang
Design, Synthesis, and Evaluation of 18F-Labeled Monoacylglycerol Lipase Inhibitors as Novel Positron Emission Tomography Probes. Journal of medicinal chemistry 62 (19) (2019)
Hualong Fu, Weiting Tang, Zhen Chen, Vasily V Belov, Genwei Zhang, Tuo Shao, Xiaofei Zhang, Qingzhen Yu, Jian Rong, Xiaoyun Deng, Wei Han, Scott J Myers, Pilar Giffenig, Lu Wang, Lee Josephson, Yihan Shao, April T Davenport, James B Daunais, Mikhail Papisov, Hongjie Yuan, Zijing Li, Stephen F Traynelis, Steven H Liang
Synthesis and Preliminary Evaluations of a Triazole-Cored Antagonist as a PET Imaging Probe ([18F]N2B-0518) for GluN2B Subunit in the Brain. ACS chemical neuroscience 10 (5) (2019)
Junbo Chen, Yihan Shao, Junming Ho
Are Explicit Solvent Models More Accurate than Implicit Solvent Models? A Case Study on the Menschutkin Reaction. The journal of physical chemistry. A 123 (26) (2019)
Yihan Shao, Ye Mei, Dage Sundholm, Ville R I Kaila
Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores. Journal of chemical theory and computation 16 (1) (2019)
Zhen Chen, Wakana Mori, Xiaoyun Deng, Ran Cheng, Daisuke Ogasawara, Genwei Zhang, Michael A Schafroth, Kenneth Dahl, Hualong Fu, Akiko Hatori, Tuo Shao, Yiding Zhang, Tomoteru Yamasaki, Xiaofei Zhang, Jian Rong, Qingzhen Yu, Kuan Hu, Masayuki Fujinaga, Lin Xie, Katsushi Kumata, Yuancheng Gou, Jingjin Chen, Shuyin Gu, Liang Bao, Lu Wang, Thomas Lee Collier, Neil Vasdev, Yihan Shao, Jun-An Ma, Benjamin F Cravatt, Christopher Fowler, Lee Josephson, Ming-Rong Zhang, Steven H Liang
Design, Synthesis, and Evaluation of Reversible and Irreversible Monoacylglycerol Lipase Positron Emission Tomography (PET) Tracers Using a "Tail Switching" Strategy on a Piperazinyl Azetidine Skeleton. Journal of medicinal chemistry 62 (7) (2019)
Hari R Khatri, Changho Han, Erica Luong, Xiaoliang Pan, Amna T Adam, Maali D Alshammari, Yihan Shao, David A Colby
Controlling the Cleavage of Carbon-Carbon Bonds To Generate α,α-Difluorobenzyl Carbanions for the Construction of Difluoromethylbenzenes. The Journal of organic chemistry 84 (18) (2019)
Pengfei Li, Fengjiao Liu, Xiangyu Jia, Yihan Shao, Wenxin Hu, Jun Zheng, Ye Mei
Efficient Computation of Free Energy Surfaces of Diels⁻Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level. Molecules (Basel, Switzerland) 23 (10) (2018)
Pengfei Li, Xiangyu Jia, Xiaoliang Pan, Yihan Shao, Ye Mei
Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation. Journal of chemical theory and computation 14 (11) (2018)
Xiaoliang Pan, Edina Rosta, Yihan Shao
Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations. Molecules (Basel, Switzerland) 23 (10) (2018)
Yuezhi Mao, Martin Head-Gordon, Yihan Shao
Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. Chemical science 9 (45) (2018)
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon, Martin Head-Gordon
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis. Journal of chemical theory and computation 13 (5) (2017)
Meiting Wang, Pengfei Li, Xiangyu Jia, Wei Liu, Yihan Shao, Wenxin Hu, Jun Zheng, Bernard R Brooks, Ye Mei
Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level. Journal of chemical information and modeling 57 (10) (2017)
Jing Huang, Ye Mei, Gerhard König, Andrew C Simmonett, Frank C Pickard, Qin Wu, Lee-Ping Wang, Alexander D MacKerell, Bernard R Brooks, Yihan Shao
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. Journal of chemical theory and computation 13 (2) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Yihan Shao