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Xin 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
— National University of Defense Technology, College of Mechatronics and Automation, Changsha, China
- Xin Xu 0002
- Xin Xu 0003
- Xin Xu 0005
- Xin Xu 0006
- Xin Xu 0007
- 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
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2020 – today
- 2024
- [j28]Qianjun 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
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
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
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
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
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
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
Self-consistent field for fragmented quantum mechanical model of large molecular systems. J. Comput. Chem. 37(3): 321-326 (2016) - [j17]Li Rao
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
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
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
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
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
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
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
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
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
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
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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