Xibing He
Orcid: 0000-0001-7431-7893
According to our database1,
Xibing He
authored at least 15 papers
between 2012 and 2023.
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Bibliography
2023
Distribution of Bound Conformations in Conformational Ensembles for X-ray Ligands Predicted by the ANI-2X Machine Learning Potential.
J. Chem. Inf. Model., November, 2023
Unpolarized laser method for infrared spectrum calculation of amide I C=O bonds in proteins using molecular dynamics simulation.
Comput. Biol. Medicine, June, 2023
J. Chem. Inf. Model., February, 2023
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of <i>n</i>-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method.
J. Comput. Chem., 2023
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method.
J. Comput. Chem., 2023
2022
J. Chem. Inf. Model., 2022
2021
Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities.
J. Cheminformatics, 2021
In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor.
Briefings Bioinform., 2021
Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction.
Briefings Bioinform., 2021
2020
How Well Does the Extended Linear Interaction Energy Method Perform in Accurate Binding Free Energy Calculations?
J. Chem. Inf. Model., 2020
2019
Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3.
J. Comput. Aided Mol. Des., 2019
Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation.
J. Comput. Aided Mol. Des., 2019
2017
Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates.
J. Comput. Aided Mol. Des., 2017
2014
Exact multiplicity and stability of solutions of second-order Neumann boundary value problem.
Appl. Math. Comput., 2014
2012
Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations.
J. Comput. Chem., 2012