Xin Xu

Publication Activity (10 Years)

Years Active: 2007-2024
Publications (10 Years): 12

Top Topics

Binding Peptides

Protein Secondary Structure Prediction

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Qianjun Xu, Maohua Yang, Jie Ji, Jingwei Weng, Wenning Wang, Xin Xu
Impact of Nonnative Interactions on the Binding Kinetics of Intrinsically Disordered p53 with MDM2: Insights from All-Atom Simulation and Markov State Model Analysis. J. Chem. Inf. Model. 64 (13) (2024)
Jiaqi Liu, Jian Wan, Yanliang Ren, Xubo Shao, Xin Xu, Li Rao
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction. J. Chem. Inf. Model. 63 (15) (2023)
Zhipeng Ke, Jingwei Weng, Xin Xu
C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost. J. Comput. Chem. 44 (30) (2023)
Bozhu Chen, Xin Xu
Discriminating and understanding molecular crystal polymorphism. J. Comput. Chem. 44 (9) (2023)
Yuqing Xiong, Juan Zeng, Fei Xia, Qiang Cui, Xianming Deng, Xin Xu
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process. J. Comput. Chem. 43 (13) (2022)
Yonghao Gu, Xin Xu
Extended Koopmans' theorem at the second-order perturbation theory. J. Comput. Chem. 41 (12) (2020)
Chen Ding, Jingwei Weng, Tonghao Shen, Xin Xu
The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways. J. Comput. Chem. 41 (24) (2020)
Igor Ying Zhang, Jianming Wu, Xin Xu
Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals. J. Comput. Chem. 40 (10) (2019)
Jun Chen, Neil Qiang Su, Xin Xu, Dong H. Zhang
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. J. Comput. Chem. 38 (27) (2017)
Yuwei Zhou, Jianming Wu, Xin Xu
Improving B3LYP heats of formation with three-dimensional molecular descriptors. J. Comput. Chem. 37 (13) (2016)
Li Rao, Bo Chi, Yanliang Ren, Yongjian Li, Xin Xu, Jian Wan
DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures. J. Comput. Chem. 37 (3) (2016)
Yingdi Jin, Neil Qiang Su, Xin Xu, Hao Hu
Self-consistent field for fragmented quantum mechanical model of large molecular systems. J. Comput. Chem. 37 (3) (2016)
Yanliang Ren, Osama Melhem, Yongjian Li, Bo Chi, Xinya Han, Hao Zhu, Lingling Feng, Jian Wan, Xin Xu
Clarifying and illustrating the electronic energy transfer pathways in trimeric and hexameric aggregation state of cyanobacteria allophycocyanin within the framework of Förster theory. J. Comput. Chem. 36 (3) (2015)
Xu Zhang, Xiaodi Yang, Hua Geng, Guangjun Nan, Xingwen Sun, Jinyang Xi, Xin Xu
Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene. J. Comput. Chem. 36 (12) (2015)
Tonghao Shen, Neil Qiang Su, Anan Wu, Xin Xu
Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method. J. Comput. Chem. 35 (6) (2014)
Li Rao, Igor Ying Zhang, Wenping Guo, Li Feng, Eric Meggers, Xin Xu
Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors. J. Comput. Chem. 34 (19) (2013)
Neil Qiang Su, Igor Ying Zhang, Xin Xu
Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. J. Comput. Chem. 34 (27) (2013)
Neil Qiang Su, Igor Ying Zhang, Xin Xu
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. J. Comput. Chem. 34 (20) (2013)
Yanliang Ren, Bo Chi, Osama Melhem, Ke Wei, Lingling Feng, Yongjian Li, Xinya Han, Ding Li, Ying Zhang, Jian Wan, Xin Xu, Minghui Yang
Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of förster theory. J. Comput. Chem. 34 (12) (2013)
Anan Wu, Xin Xu
DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules. J. Comput. Chem. 33 (16) (2012)
Wenping Guo, Anan Wu, Igor Ying Zhang, Xin Xu
XO: An extended ONIOM method for accurate and efficient modeling of large systems. J. Comput. Chem. 33 (27) (2012)
Igor Ying Zhang, Jianming Wu, Yi Luo, Xin Xu
Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional. J. Comput. Chem. 32 (9) (2011)
Jianming Wu, Xin Xu
Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction. J. Comput. Chem. 30 (9) (2009)
Qingye Zhang, Jiaoyan Yang, Kun Liang, Lingling Feng, Sanpin Li, Jian Wan, Xin Xu, Guangfu Yang, Deli Liu, Shao Yang
Binding Interaction Analysis of the Active Site and Its Inhibitors for Neuraminidase (N1 Subtype) of Human Influenza Virus by the Integration of Molecular Docking, FMO Calculation and 3D-QSAR CoMFA Modeling. J. Chem. Inf. Model. 48 (9) (2008)
Ying Zhang, Xin Xu, Yijing Yan
Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants. J. Comput. Chem. 29 (11) (2008)
Yongjian Li, Jian Wan, Xin Xu
Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster - Configuration interaction method. J. Comput. Chem. 28 (10) (2007)
Anan Wu, Ying Zhang, Xin Xu, Yijing Yan
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models. J. Comput. Chem. 28 (15) (2007)