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2020 – today
- 2023
[j14]Xiao Liu
, Lei Zheng, Chu Qin, Yang Li, John Z. H. Zhang, Zhaoxi Sun:
Screening Power of End-Point Free-Energy Calculations in Cucurbituril Host-Guest Systems. J. Chem. Inf. Model. 63(21): 6938-6946 (2023)- 2022
- [j13]Xiao Liu, Lei Zheng, Chu Qin, John Z. H. Zhang, Zhaoxi Sun:
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: I. Standard procedure. J. Comput. Aided Mol. Des. 36(10): 735-752 (2022) - [j12]Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Z. H. Zhang, Zhirong Liu, Zhaoxi Sun:
Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host-guest binding: II. regression and dielectric constant. J. Comput. Aided Mol. Des. 36(12): 879-894 (2022) - 2021
- [j11]Zhaoxi Sun:
SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulations. J. Comput. Aided Mol. Des. 35(1): 105-115 (2021) - [j10]Zhe Huai, Huaiyu Yang, Xiao Li, Zhaoxi Sun:
SAMPL7 TrimerTrip host-guest binding affinities from extensive alchemical and end-point free energy calculations. J. Comput. Aided Mol. Des. 35(1): 117-129 (2021) - [j9]Zhe Huai, Huaiyu Yang, Zhaoxi Sun:
Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations. J. Comput. Aided Mol. Des. 35(5): 643-656 (2021) - [j8]Zhe Huai, Zhaoxi Shen, Zhaoxi Sun:
Binding Thermodynamics and Interaction Patterns of Inhibitor-Major Urinary Protein-I Binding from Extensive Free-Energy Calculations: Benchmarking AMBER Force Fields. J. Chem. Inf. Model. 61(1): 284-297 (2021) - [j7]Zhaoxi Sun, Zhe Huai, Qiao-Le He, Zhirong Liu:
A General Picture of Cucurbit[8]uril Host-Guest Binding. J. Chem. Inf. Model. 61(12): 6107-6134 (2021) - [i2]Yue-Chao Zhu, Zhaoxi Sun, Qiao-Le He:
Clustering-based convergence diagnostic for multi-modal identification in parameter estimation of chromatography model with parallel MCMC. CoRR abs/2107.07203 (2021) - 2020
- [j6]Qiao-Le He, Eric von Lieres, Zhaoxi Sun, Liming Zhao:
Model-based process design of a ternary protein separation using multi-step gradient ion-exchange SMB chromatography. Comput. Chem. Eng. 138: 106851 (2020) - [j5]Zhaoxi Sun, Qiao-Le He, Xiao Li, Zhengdan Zhu:
SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations. J. Comput. Aided Mol. Des. 34(5): 589-600 (2020)
2010 – 2019
- 2019
- [j4]Xiaohui Wang, Xingzhao Tu, Boming Deng, John Z. H. Zhang, Zhaoxi Sun:
BAR-based optimum adaptive steered MD for configurational sampling. J. Comput. Chem. 40(12): 1270-1289 (2019) - [j3]Xiaohui Wang, Zhaoxi Sun:
Determination of Base-Flipping Free-Energy Landscapes from Nonequilibrium Stratification. J. Chem. Inf. Model. 59(6): 2980-2994 (2019) - [i1]Qiao-Le He, Zhaoxi Sun, Liming Zhao:
Model-based process design of a ternary protein separation using multi-step gradient ion-exchange SMB chromatography. CoRR abs/1910.05568 (2019) - 2017
- [j2]Zhaoxi Sun, Xiaohui Wang, Jianing Song:
Extensive Assessment of Various Computational Methods for Aspartate's pKa Shift. J. Chem. Inf. Model. 57(7): 1621-1639 (2017) - [j1]Yuna Yan, Weijun Wang, Zhaoxi Sun, John Z. H. Zhang, Changge Ji:
Protein-Ligand Empirical Interaction Components for Virtual Screening. J. Chem. Inf. Model. 57(8): 1793-1806 (2017)
Coauthor Index
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