List of works - Xibing He

A comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields.

scientific article published on 29 August 2013

A fast and high-quality charge model for the next generation general AMBER force field

scientific article published on 01 September 2020

An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation

scientific article published on 18 August 2018

Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface.

scientific article published on August 2010

Bifurcated hydrogen bonding and asymmetric fluctuations in a carbohydrate crystal studied via X-ray crystallography and computational analysis.

scientific article published on 19 June 2013

Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3

scientific article published on 14 September 2018

Computational systems pharmacology analysis of cannabidiol: a combination of chemogenomics-knowledgebase network analysis and integrated in silico modeling and simulation

scientific article published on 10 September 2018

Determination of van der Waals Parameters Using a Double Exponential Potential for Nonbonded Divalent Metal Cations in TIP3P Solvent

scientific article published on 27 January 2021

Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials

scientific article published on 12 January 2022

Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids

scientific article published on 21 July 2017

Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates

scientific article published on 11 February 2017

Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16-22 Dimer

scientific article published on 28 January 2019

Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of PHF6 Peptide of Tau Protein

scientific article published on 07 September 2021

Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological Membrane.

scientific article published on 18 December 2017

Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations.

scientific article

How Well Does the Extended Linear Interaction Energy Method Perform in Accurate Binding Free Energy Calculations?

scientific article published on 19 November 2020

Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses

scientific article published on 19 February 2019

Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.

scientific article published on October 2013

Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator