Xin Xu

Orcid: 0000-0002-5247-2937

Affiliations:
  • Fudan University, Department of Chemistry, Shanghai, China
  • Xiamen University, Department of Chemistry, China (former)


According to our database1, Xin Xu authored at least 28 papers between 2007 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
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., 2024

2023
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein-Ligand Binding Affinity Prediction.
J. Chem. Inf. Model., August, 2023

Calculating <sup>13</sup>C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost.
J. Comput. Chem., 2023

Discriminating and understanding molecular crystal polymorphism.
J. Comput. Chem., 2023

2022
Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process.
J. Comput. Chem., 2022

2020
Extended Koopmans' theorem at the second-order perturbation theory.
J. Comput. Chem., 2020

The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways.
J. Comput. Chem., 2020

2019
Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals.
J. Comput. Chem., 2019

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., 2019

2017
Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.
J. Comput. Chem., 2017

2016
Improving B3LYP heats of formation with three-dimensional molecular descriptors.
J. Comput. Chem., 2016

DOX: A new computational protocol for accurate prediction of the protein-ligand binding structures.
J. Comput. Chem., 2016

Self-consistent field for fragmented quantum mechanical model of large molecular systems.
J. Comput. Chem., 2016

2015
Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6, 13-dichloropentacene.
J. Comput. Chem., 2015

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., 2015

2014
Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method.
J. Comput. Chem., 2014

2013
Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
J. Comput. Chem., 2013

Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.
J. Comput. Chem., 2013

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., 2013

Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors.
J. Comput. Chem., 2013

2012
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., 2012

XO: An extended ONIOM method for accurate and efficient modeling of large systems.
J. Comput. Chem., 2012

2011
Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional.
J. Comput. Chem., 2011

2009
Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction.
J. Comput. Chem., 2009

2008
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., 2008

Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants.
J. Comput. Chem., 2008

2007
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models.
J. Comput. Chem., 2007

Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster - Configuration interaction method.
J. Comput. Chem., 2007


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