刘凤娇｜上海工程技术大学｜学者主页

期刊论文

2026

Steric effects of hydrogen atom transfer at benzylic, allylic, propargylic, and α-functionalized C(sp3)–H sites: A 180-point DFT study

Yuxuan Chen, Fengjiao Liu

Computational and Theoretical Chemistry

DOI

2026

Conformational entropy in complex molecular systems: computational strategies, machine learning, and emerging applications

Yu Zhai, Yu-Xuan Chen, Jian-Jun Luo, Ming-Yu Ma, Fengjiao Liu

Chemické zvesti

DOI

2025

氢原子转移反应活化能垒预测研究进展

李想，李佳莹，倪恒，孙浩然，曹家伟，陈宇轩，刘凤娇

《化工进展》

2025

Secondary structure transitions and dual PIP2 binding define cardiac KCNQ1-KCNE1 channel gating

Ling Zhong, Xiaoqing Lin, Xinyu Cheng, Shuangyan Wan, Yao-Guang Hua, Weiwei Nan, Bin Hu, Xiang-Jun Peng, Zi-Han Zhou, Qian-Sen Zhang, Huai-Yu Yang, Frank Noé, Zhenzhen Yan, Dexiang Jiang, Hangyu Zhang, Fengjiao Liu, Chenxin Xiao, Zhuo Zhou, Yi-Ming Mou, Haijie Yu, Lijuan Ma, Chen Huang, Vincent Kam Wai Wong, S. K. Chung, Bing Shen, Zhi-Hong Jiang, E. Neher, Wandi Zhu, Jin Zhang, Panpan Hou

bioRxiv

DOI

2024

Strain Release in Hydrogen Atom Transfer from 1,4-Disubstituted Cyclohexanes to the Cumyloxy Radical

Marco Galeotti, Andrea Palone, M. Salamone, Fengjiao Liu, Yanmin Yu, K. N. Houk, M. Bietti

Synlett : Accounts and Rapid Communications in Synthetic Organic Chemistry

DOI

2024

Potent inhibitors targeting cyclin-dependent kinase 9 discovered via virtual high-throughput screening and absolute binding free energy calculations.

Shipeng Wang, Fengjiao Liu, Pengfei Li, Jia-Ning Wang, Yan Mo, Bingfeng Lin, Ye Mei

Physical Chemistry, Chemical Physics - PCCP

DOI

2023

Role of Steric Effects on Rates of Hydrogen Atom Transfer Reactions.

Yi Sun, Fengjiao Liu, J. N. Sanders, K. Houk

Journal of Organic Chemistry

DOI

2022

Hydrogen Abstraction by Alkoxyl Radicals: Computational Studies of Thermodynamic and Polarity Effects on Reactivities and Selectivities.

Fengjiao Liu, Siqi Ma, Ze-Ying Lu, Anjanay Nangia, M. Duan, Yan-Min Yu, Guo-Chao Xu, Ye Mei, M. Bietti, K. Houk

Journal of the American Chemical Society

DOI

2022

Rapid and Accurate Estimation of Activation Free Energy in Hydrogen Atom Transfer-Based C–H Activation Reactions: From Empirical Model to Artificial Neural Networks

Siqi Ma, Shipeng Wang, Jiawei Cao, Fengjiao Liu

ACS Omega

DOI

2021

Deciphering Reactivity and Selectivity Patterns in Aliphatic C-H Bond Oxygenation of Cyclopentane and Cyclohexane Derivatives.

Teo Martin, M. Galeotti, M. Salamone, Fengjiao Liu, Yan-Min Yu, M. Duan, K. Houk, M. Bietti

Journal of Organic Chemistry

DOI

2019

Computational Insights into Endo/Exo Selectivity of the Diels-Alder Reaction in Explicit Solvent at Ab Initio Quantum Mechanical/Molecular Mechanical Level.

Peng-Fei Li, Fengjiao Liu, Yihan Shao, Ye Mei

Journal of Physical Chemistry B

DOI

2018

重要有机化学反应及蛋白配体相互作用的理论计算研究

刘凤娇

《华东师范大学》

2018

QM/MM and MD Studies of the First Proton Transfer for O2Activation in the Catalytic Cycle of Cytochrome P450cin

刘凤娇，宋金帅，卢倩倩，魏婧，张敏熠，黄靖，李春森

Chinese Journal of Structural Chemistry

2018

Efficient Computation of Free Energy Surfaces of Diels–Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level

Peng-Fei Li, Fengjiao Liu, Xiang-Yu Jia, Yihan Shao, Wen-Xin Hu, Jun Zheng, Ye Mei

Molecules

DOI

2018

Molecular dynamics of the two-stage mechanism of cyclopentadiene dimerization: concerted or stepwise?

Zhongyue Yang, Lu-Yi Zou, Yan-Min Yu, Fengjiao Liu, Xiao-Fei Dong, K. Houk

Chemistry Physics

DOI

2017

Bimodal Evans-Polanyi Relationships in Dioxirane Oxidations of sp3 C-H: Non-perfect Synchronization in Generation of Delocalized Radical Intermediates.

Fengjiao Liu, Zhongyue Yang, Yan-Min Yu, Ye Mei, K. Houk

Journal of the American Chemical Society

DOI

2016

The origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations

Fengjiao Liu, J. Zhang, Ye Mei

Scientific Reports

DOI

2016

QM/QM' Direct Molecular Dynamics of Water-Accelerated Diels-Alder Reaction.

Fengjiao Liu, Zhongyue Yang, Ye Mei, K. Houk

Journal of Physical Chemistry B

DOI

2016

TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein.

Min Li, Fengjiao Liu, J. Zhang

Journal of Chemical Theory and Computation

DOI

会议论文

2017

Electrostatic-multipole-based Force Fields for Coarse-grained Simulations of Protein

Min Li, Fengjiao Liu, John Zenghui Zhang

《第十三届全国量子化学会议论文集——第三分会：量子、经典和统计反应动力学》

刘凤娇

精选作品

期刊论文

Steric effects of hydrogen atom transfer at benzylic, allylic, propargylic, and α-functionalized C(sp3)–H sites: A 180-point DFT study

Conformational entropy in complex molecular systems: computational strategies, machine learning, and emerging applications

氢原子转移反应活化能垒预测研究进展

Secondary structure transitions and dual PIP2 binding define cardiac KCNQ1-KCNE1 channel gating

Strain Release in Hydrogen Atom Transfer from 1,4-Disubstituted Cyclohexanes to the Cumyloxy Radical

Potent inhibitors targeting cyclin-dependent kinase 9 discovered via virtual high-throughput screening and absolute binding free energy calculations.

Role of Steric Effects on Rates of Hydrogen Atom Transfer Reactions.

Hydrogen Abstraction by Alkoxyl Radicals: Computational Studies of Thermodynamic and Polarity Effects on Reactivities and Selectivities.

Rapid and Accurate Estimation of Activation Free Energy in Hydrogen Atom Transfer-Based C–H Activation Reactions: From Empirical Model to Artificial Neural Networks

Deciphering Reactivity and Selectivity Patterns in Aliphatic C-H Bond Oxygenation of Cyclopentane and Cyclohexane Derivatives.

Computational Insights into Endo/Exo Selectivity of the Diels-Alder Reaction in Explicit Solvent at Ab Initio Quantum Mechanical/Molecular Mechanical Level.

重要有机化学反应及蛋白配体相互作用的理论计算研究

QM/MM and MD Studies of the First Proton Transfer for O2Activation in the Catalytic Cycle of Cytochrome P450cin

Efficient Computation of Free Energy Surfaces of Diels–Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level

Molecular dynamics of the two-stage mechanism of cyclopentadiene dimerization: concerted or stepwise?

Bimodal Evans-Polanyi Relationships in Dioxirane Oxidations of sp3 C-H: Non-perfect Synchronization in Generation of Delocalized Radical Intermediates.

The origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations

QM/QM' Direct Molecular Dynamics of Water-Accelerated Diels-Alder Reaction.

TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein.

会议论文

Electrostatic-multipole-based Force Fields for Coarse-grained Simulations of Protein

研究方向