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ORCIDXin Xu 0004
Person information
- affiliation: Fudan University, Department of Chemistry, Shanghai, China
- affiliation (former): Xiamen University, Department of Chemistry, China
Other persons with the same name
- Xin Xu — disambiguation page
- Xin Xu 0001
![[0000-0003-3238-745X]](https://dblp.org/img/orcid-mark.12x12.png "0000-0003-3238-745X")
— National University of Defense Technology, College of Mechatronics and Automation, Changsha, China - Xin Xu 0002 — Hong Kong Polytechnic University, Department of Management and Marketing, Hong Kong
- Xin Xu 0003 — East China University of Science and Technology, Shanghai, China
- Xin Xu 0005 — Wuhan University, Electronic and Information School, LIESMARS, Signal Processing Lab, China
- Xin Xu 0006 — Northwestern Polytechnical University, School of Aeronautics, Xi'an, China
- Xin Xu 0007 — Wuhan University of Science and Technology, School of Computer Science and Technology / Hubei Province Key Laboratory of Intelligent Information Processing and Real-Time Industrial System, China (and 1 more)
- Xin Xu 0008 — University of Plymouth, UK
- Xin Xu 0009 — China University of Mining and Technology, School of Computer Science and Technology, Xuzhou, China
- Xin Xu 0010 — UCSD, San Diego, CA, USA
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2020 – today
- 2024
[j28]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): 5219-5231 (2024)- 2023
- [j27]Bozhu Chen, Xin Xu:
Discriminating and understanding molecular crystal polymorphism. J. Comput. Chem. 44(9): 969-979 (2023) - [j26]Zhipeng Ke, Jingwei Weng, Xin Xu:
Calculating 13C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost. J. Comput. Chem. 44(30): 2347-2357 (2023) - [j25]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): 4850-4863 (2023) - 2022
- [j24]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): 906-916 (2022) - 2020
- [j23]Yonghao Gu, Xin Xu:
Extended Koopmans' theorem at the second-order perturbation theory. J. Comput. Chem. 41(12): 1165-1174 (2020) - [j22]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): 2115-2123 (2020)
2010 – 2019
- 2019
- [j21]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): 1113-1122 (2019) - [j20]Xin Xu, Jun Chen, Shu Liu, Dong H. Zhang:
An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H2 + HS → H2S + H reaction. J. Comput. Chem. 40(10): 1151-1160 (2019) - 2017
- [j19]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): 2326-2334 (2017) - 2016
- [j18]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): 321-326 (2016) - [j17]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): 336-344 (2016) - [j16]Yuwei Zhou, Jianming Wu, Xin Xu:
Improving B3LYP heats of formation with three-dimensional molecular descriptors. J. Comput. Chem. 37(13): 1175-1190 (2016) - 2015
- [j15]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): 137-145 (2015) - [j14]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): 891-900 (2015) - 2014
- [j13]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): 467-478 (2014) - 2013
- [j12]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): 1005-1012 (2013) - [j11]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): 1636-1646 (2013) - [j10]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): 1759-1774 (2013) - [j9]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): 2398-2399 (2013) - 2012
- [j8]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): 1421-1432 (2012) - [j7]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): 2142-2160 (2012) - 2011
- [j6]Igor Ying Zhang, Jianming Wu, Yi Luo, Xin Xu:
Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional. J. Comput. Chem. 32(9): 1824-1838 (2011)
2000 – 2009
- 2009
- [j5]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): 1424-1444 (2009) - 2008
- [j4]Ying Zhang, Xin Xu, Yijing Yan:
Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants. J. Comput. Chem. 29(11): 1798-1807 (2008) - [j3]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): 1802-1812 (2008) - 2007
- [j2]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): 1658-1667 (2007) - [j1]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): 2431-2442 (2007)
Coauthor Index
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