Lista de obras - Xibing He - Dominio Público Uruguay

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

artículo científico publicado en 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.

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2021

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

artículo científico publicado en 2022

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

artículo científico

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

artículo científico publicado en 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

artículo científico publicado en 2021

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

artículo científico publicado en 2017

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

artículo científico publicado en 2012

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

artículo científico publicado en 2020

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

artículo científico publicado en 2019

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

artículo científico publicado en 2013

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

artículo científico publicado en 2014

Prediction of the Binding Affinities and Selectivity for CB1 and CB2 Ligands Using Homology Modeling, Molecular Docking, Molecular Dynamics Simulations, and MM-PBSA Binding Free Energy Calculations

scientific article published on 02 April 2020

Lista de obras de Xibing He

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Prediction of the Binding Affinities and Selectivity for CB1 and CB2 Ligands Using Homology Modeling, Molecular Docking, Molecular Dynamics Simulations, and MM-PBSA Binding Free Energy Calculations