Jinfeng Liu

发表

Ab Initio Molecular Dynamics Simulation of Liquid Water with the Fragment-based Quantum Mechanical Approach under Periodic Boundary Conditions

Jinfeng Liu, Xiao He, 2021, Chinese Journal of Chemical Physics.

Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids.

Xiao He, Jinfeng Liu, 2020, Physical chemistry chemical physics : PCCP.

MFCC‐Based Fragmentation Methods for Biomolecules

J. H. Zhang, Tong Zhu, Xiao He, 2017 .

Computational search for aflatoxin binding proteins

J. H. Zhang, Xiao He, Ying Wang, 2017 .

Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04205a

J. H. Zhang, Lian‐Wen Qi, Xiao He, 2017, Chemical science.

Ionization of D571 Is Coupled with SARS-CoV-2 Spike Up/Down Equilibrium Revealing the pH-Dependent Allosteric Mechanism of Receptor-Binding Domains

Xiao He, Jingfang Sun, Tong Li, 2022, The journal of physical chemistry. B.

Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method.

Xiao He, Jinfeng Liu, 2017, Physical chemistry chemical physics : PCCP.

Recent advances in quantum fragmentation approaches to complex molecular and condensed‐phase systems

Xiao He, Jinfeng Liu, Xiao He, 2022, WIREs Computational Molecular Science.

Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra.

Wei Zhang, Xiao He, Xinsheng Jin, 2020, Angewandte Chemie.

Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins.

Xiao He, John Z H Zhang, J. H. Zhang, 2016, Physical chemistry chemical physics : PCCP.

Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.

Xiao He, John Z H Zhang, Tong Zhu, 2015, Journal of chemical theory and computation.

Directional Proton Transfer in the Reaction of the Simplest Criegee Intermediate with Water Involving the Formation of Transient H3O.

Jinrong Yang, Xiao He, X. Zeng, 2021, The journal of physical chemistry letters.

Stability, Vibrations, and Diffusion of Hydrogen Gas in Clathrate Hydrates: Insights from Ab Initio Calculations on Condensed-Phase Crystalline Structures

Xiao He, Wen-xin Hu, Xijing Chen, 2019, The Journal of Physical Chemistry C.

Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

Jinrong Yang, S. Xantheas, Xiao He, 2021, Nature Communications.

Improving the Scoring of Protein-Ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization

Xiao He, John Z. H. Zhang, Jinfeng Liu, 2013, J. Chem. Inf. Model..

Ab initio determination of crystal stability of di-p-tolyl disulfide

Jinyun Liu, Jinjin Li, Xiao He, 2021, Scientific Reports.

An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.

Xiao He, Ye Mei, John Z H Zhang, 2013, The Journal of chemical physics.

Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method.

Xiao He, Haitao Sun, W. Glover, 2019, Journal of Physical Chemistry A.

Probing the Ion-Specific Effects at the Water/Air Interface and Water-Mediated Ion Pairing in Sodium Halide Solution with Ab Initio Molecular Dynamics.

J. H. Zhang, Xiao He, Jinfeng Liu, 2018, The journal of physical chemistry. B.

Structure of liquid water - a dynamical mixture of tetrahedral and 'ring-and-chain' like structures.

J. H. Zhang, Xiao He, Jinfeng Liu, 2017, Physical chemistry chemical physics : PCCP.

Fragment Quantum Mechanical Method for Large-Sized Ion-Water Clusters.

J. H. Zhang, Lian‐Wen Qi, Xiao He, 2017, Journal of chemical theory and computation.

Calculation of protein–ligand binding affinities based on a fragment quantum mechanical method

John Z. H. Zhang, J. H. Zhang, Xiao He, 2015 .

Fragment quantum mechanical calculation of proteins and its applications.

Xiao He, Tong Zhu, John Z H Zhang, 2014, Accounts of chemical research.

Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy.

Xiao He, John Z H Zhang, J. H. Zhang, 2013, The journal of physical chemistry. A.

Quantitative Prediction of Aggregation‐Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra

Wei Zhang, Xiao He, Xinsheng Jin, 2020, Angewandte Chemie.

QM Implementation in Drug Design: Does It Really Help?

Xiao He, Jinfeng Liu, Xiao He, 2020, Methods in molecular biology.

Fragment‐based quantum mechanical calculation of protein–protein binding affinities

Xiao He, Jinjin Li, Yaqian Wang, 2018, J. Comput. Chem..

Phase Transition of Ice at High Pressures and Low Temperatures

Jinyun Liu, Jinjin Li, Wen-xin Hu, 2020, Molecules.

Crystal Structure Optimization and Gibbs Free Energy Comparison of Five Sulfathiazole Polymorphs by the Embedded Fragment QM Method at the DFT Level

Jinyun Liu, Jinjin Li, Xiao He, 2019, Crystals.

Predicting the phase diagram of solid carbon dioxide at high pressure from first principles

Jinjin Li, Jinfeng Liu, Yanqiang Han, 2019, npj Quantum Materials.

Predicting the phase diagram of solid carbon dioxide at high pressure from first principles

Jinjin Li, Xiao He, Jinfeng Liu, 2019, npj Quantum Materials.

Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine

Xiao He, John Z. H. Zhang, J. H. Zhang, 2014, Journal of Molecular Modeling.

Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks.

Xiao He, Jinfeng Liu, Jinggang Lan, 2022, The journal of physical chemistry. A.

Different pKa Shifts of Internal GLU8 in Human β-Endorphin Amyloid Revealing a Coupling of Internal Ionization and Stepwise Fibril Disassembly.

Xiao He, Jinfeng Liu, Yiwei Liu, 2023, The journal of physical chemistry. B.

A Coupled Ionization-Conformational Equilibrium Is Required To Understand the Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease.

A. Roitberg, J. H. Zhang, Xiao He, 2018, Journal of the American Chemical Society.

PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity

Xiao Liu, Xiao He, Tong Zhu, 2016, J. Chem. Inf. Model..

Predicted PAR1 inhibitors from multiple computational methods

J. H. Zhang, Tong Zhu, Xiao He, 2016 .

Conductive Metal-Organic Framework Microelectrodes Regulated by Conjugated Molecular Wires for Monitoring of Dopamine in the Mouse Brain.

Xiao He, Yang Tian, Limin Zhang, 2023, Journal of the American Chemical Society.

Structure of liquid water - a dynamical mixture of tetrahedral and 'ring-and-chain' like structures.

J. H. Zhang, Xiao He, Jinfeng Liu, 2017, Physical chemistry chemical physics : PCCP.

Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening

Jinfeng Liu, Xiaomin Fang, Xiao He, 2023, J. Chem. Inf. Model..

Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids.

Xiao He, Jinfeng Liu, 2020, Physical chemistry chemical physics : PCCP.

Dynamics of the splicing factor SRSF6 protein show metastable conformations with potentially druggable sites revealed by Markov state model

Jinfeng Liu, Ruiyu Bu, Wenying Yu, 2024, Chemical Physics Letters.

Structure-based virtual screening of novel chitin synthase inhibitors for the control of Phytophthora sojae.

Wei Chen, Jinfeng Liu, Qing-Ping Yang, 2024, Pest management science.