List of works - Junchao Xia

A Stochastic Solution to the Unbinned WHAM Equations.

scientific article published on 14 September 2015

A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.

scientific article published on 30 September 2016

A tool for the prediction of structures of complex sugars

scientific article

Asynchronous Replica Exchange Software for Grid and Heterogeneous Computing

scientific article (publication date: November 2015)

Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation

scientific article

Diffusion and residence time of hydrogen peroxide and water in crowded protein environments

scientific article published on 01 November 2007

How does water affect the dynamics of the room-temperature ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate and the fluorescence spectroscopy of Coumarin-153 when dissolved in it?

scientific article

Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with Flattening Potentials

scientific article published on 03 July 2018

Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.

scientific article

Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis

scientific article

Locally weighted histogram analysis and stochastic solution for large-scale multi-state free energy estimation.

scientific article

Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network

article

Measuring the magnitude of internal motion in a complex hexasaccharide

scientific article published on 01 January 2011

Molecular dynamics of the proline switch and its role in Crk signaling

scientific article

NMR relaxation in proteins with fast internal motions and slow conformational exchange: model-free framework and Markov state simulations

scientific article published on 28 May 2013

Searching and Optimizing Structure Ensembles for Complex Flexible Sugars ⬇️

scientific article published on 08 September 2011

Simulating Replica Exchange: Markov State Models, Proposal Schemes, and the Infinite Swapping Limit

scientific article published on 15 April 2016

Sucrose in aqueous solution revisited, Part 1: molecular dynamics simulations and direct and indirect dipolar coupling analysis

scientific article

Sucrose in aqueous solution revisited, Part 2: adaptively biased molecular dynamics simulations and computational analysis of NMR relaxation

scientific article

Sugar Folding: A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 2

scientific article published on 01 July 2007

Sugar Folding: A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 1.

scientific article published in July 2007

When sugars get wet. A comprehensive study of the behavior of water on the surface of oligosaccharides.

scientific article published in August 2009

List of works by Junchao Xia

A Stochastic Solution to the Unbinned WHAM Equations.

A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.

A tool for the prediction of structures of complex sugars

Asynchronous Replica Exchange Software for Grid and Heterogeneous Computing

Binding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy Estimation

Diffusion and residence time of hydrogen peroxide and water in crowded protein environments

How does water affect the dynamics of the room-temperature ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate and the fluorescence spectroscopy of Coumarin-153 when dissolved in it?

Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with Flattening Potentials

Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.

Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis

Locally weighted histogram analysis and stochastic solution for large-scale multi-state free energy estimation.

Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network

Measuring the magnitude of internal motion in a complex hexasaccharide

Molecular dynamics of the proline switch and its role in Crk signaling

NMR relaxation in proteins with fast internal motions and slow conformational exchange: model-free framework and Markov state simulations

Searching and Optimizing Structure Ensembles for Complex Flexible Sugars ⬇️

Simulating Replica Exchange: Markov State Models, Proposal Schemes, and the Infinite Swapping Limit

Sucrose in aqueous solution revisited, Part 1: molecular dynamics simulations and direct and indirect dipolar coupling analysis

Sucrose in aqueous solution revisited, Part 2: adaptively biased molecular dynamics simulations and computational analysis of NMR relaxation

Sugar Folding: A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 2

Sugar Folding: A Novel Structural Prediction Tool for Oligosaccharides and Polysaccharides 1.

When sugars get wet. A comprehensive study of the behavior of water on the surface of oligosaccharides.