Get started
Author

Zhe Huai

Institution: XtalPi (China)
ORCID: 0000-0002-6759-5104
Observed ORCID: 0000-0002-6759-5104
OpenAlex ID: A5001246319
Stratified Zinc‐Binding Strategy toward Prolonged Cycling and Flexibility of Aqueous Fibrous Zinc Metal Batteries
2021 · Zhaoxi Shen, Lei Luo, et al. · Advanced Energy Materials · 118
A General Picture of Cucurbit[8]uril Host–Guest Binding
2021 · Zhaoxi Sun, Qiaole He, et al. · Molecules · 74
PDF
Molecular modelling of ionic liquids: General guidelines on fixed-charge force fields for balanced descriptions
2022 · Zhaoxi Sun, Zhihao Gong, et al. · Journal of Ionic Liquids · 38
PDF
Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein-I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields
2020 · Zhe Huai, Zhaoxi Shen, et al. · Journal of Chemical Information and Modeling · 38
SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations
2020 · Zhe Huai, Huaiyu Yang, et al. · Journal of Computer-Aided Molecular Design · 32
Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives
2022 · Zhaoxi Sun, Lei Zheng, et al. · Carbohydrate Polymers · 25
PDF
Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient
2023 · Zhaoxi Sun, Lei Zheng, et al. · Molecules · 17
PDF
HSADab: A comprehensive database for human serum albumin
2024 · Lei Zheng, Zhaoyi Zeng, et al. · International Journal of Biological Macromolecules · 16
Virtual screening of cucurbituril host-guest complexes: Large-scale benchmark of end-point protocols under MM and QM Hamiltonians
2024 · Xiaohui Wang, Huaiyu Yang, et al. · Journal of Molecular Liquids · 14
Host Dynamics under General-Purpose Force Fields
2023 · Xiaohui Wang, Zhe Huai, et al. · Molecules · 12
PDF
Theoretical Study of the Spectral Differences of the Fenna–Matthews–Olson Protein from Different Species and Their Mutants
2021 · Zhe Huai, Zhengqing Tong, et al. · The Journal of Physical Chemistry B · 12
Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations
2021 · Zhe Huai, Huaiyu Yang, et al. · Journal of Computer-Aided Molecular Design · 11
Reproducing the low-temperature excitation energy transfer dynamics of phycoerythrin 545 light-harvesting complex with a structure-based model Hamiltonian
2020 · Zhengqing Tong, Zhe Huai, et al. · The Journal of Chemical Physics · 11
Influence of the Protein Environment on the Electronic Excitation of Chromophores in the Phycoerythrin 545 Light–Harvesting Complex: A Combined MD-QM/MM Method with Polarized Protein–Specific Charge Scheme
2019 · Zhengqing Tong, Zhe Huai, et al. · The Journal of Physical Chemistry B · 10
WUREN: Whole-modal union representation for epitope prediction
2024 · Xiaodong Wang, Xiangrui Gao, et al. · Computational and Structural Biotechnology Journal · 9
PDF
Titration of Adenine in a GA Mismatch with Grand Canonical Simulations
2020 · Zhe Huai, Zhaoxi Sun · Journal of Computational Biophysics and Chemistry · 7
A Benchmark Test of High-Throughput Atomistic Modeling for Octa-Acid Host–Guest Complexes
2024 · Xiaohui Wang, Zhe Huai, et al. · Liquids · 5
PDF
Accurate modelling of pyrrolidinium ionic liquids with charge and vdW scaling
2023 · Zhaoxi Sun, Xiao Liu, et al. · Journal of Molecular Liquids · 5
Zinc Metal Batteries: Stratified Zinc‐Binding Strategy toward Prolonged Cycling and Flexibility of Aqueous Fibrous Zinc Metal Batteries (Adv. Energy Mater. 16/2021)
2021 · Zhaoxi Shen, Lei Luo, et al. · Advanced Energy Materials · 5
Investigation of the Detailed AMPylated Reaction Mechanism for the Huntingtin Yeast-Interacting Protein E Enzyme HYPE
2021 · Meili Liu, Zhe Huai, et al. · International Journal of Molecular Sciences · 4
PDF
Titration of Adenine in a GA mismatch with Grand Canonical Simulations
2020 · Zhe Huai, Zhaoxi Sun · Journal of Theoretical and Computational Chemistry · 3
Revolutionizing Antibody Discovery Industry With Highly Efficient and Accurate Ai-based Epitope-specific Antibody De Novo Design Workflow
2023 · Tianyuan Wang, Xiangrui Gao, et al. · Antibody Therapeutics · 2
PDF
WUREN: Whole-modal fUsion Representation for protein interaction interfacE predictioN
2022 · Xiaodong Wang, Xiangrui Gao, et al. · bioRxiv (Cold Spring Harbor Laboratory)
PDF
Works count: 23
Citation count: 468
H-index: 11
I10-index: 14
Year
Topic
Type