Junchao Xia

According to our database, Junchao Xia authored at least 11 papers between 2015 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS ^G12D.

Neha Vithani, She Zhang, Jeffrey P. Thompson, Lara A. Patel, Alex Demidov, Junchao Xia, Alexander Balaeff, Ahmet Mentes, Yelena A. Arnautova, Anna Kohlmann, J. David Lawson, Anthony Nicholls, A. Geoffrey Skillman, David N. LeBard

J. Chem. Inf. Model., 2024

2023

A Digital Twin Model for Automatic Width Control of Hot Rolling Mill.

Chaoqun Song, Xiaohui Shen, Junchao Xia

IEEE Access, 2023

2022

Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories.

She Zhang, Jeffrey P. Thompson, Junchao Xia, Anthony T. Bogetti, Forrest York, A. Geoffrey Skillman, Lillian T. Chong, David N. LeBard

J. Chem. Inf. Model., 2022

2019

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

Junchao Xia, William F. Flynn, Emilio Gallicchio, Keith Uplinger, Jonathan D. Armstrong, Stefano Forli, Arthur J. Olson, Ronald M. Levy

J. Chem. Inf. Model., 2019

2018

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

Junchao Xia, William F. Flynn, Ronald M. Levy

J. Chem. Inf. Model., 2018

2017

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

Rajat Kumar Pal, Kamran Haider, Divya Kaur, William F. Flynn, Junchao Xia, Ronald M. Levy, Tetiana Taran, Lauren Wickstrom, Tom Kurtzman, Emilio Gallicchio

J. Comput. Aided Mol. Des., 2017

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

Rajat Kumar Pal, Kamran Haider, Divya Kaur, William F. Flynn, Junchao Xia, Ronald M. Levy, Tetiana Taran, Lauren Wickstrom, Tom Kurtzman, Emilio Gallicchio

J. Comput. Aided Mol. Des., 2017

2016

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

Nan-Jie Deng, William F. Flynn, Junchao Xia, R. S. K. Vijayan, Baofeng Zhang, Peng He, Ahmet Mentes, Emilio Gallicchio, Ronald M. Levy

J. Comput. Aided Mol. Des., 2016

2015

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

Junchao Xia, William F. Flynn, Emilio Gallicchio, Bin W. Zhang, Peng He, Zhiqiang Tan, Ronald M. Levy

J. Comput. Chem., 2015

Asynchronous replica exchange software for grid and heterogeneous computing.

Emilio Gallicchio, Junchao Xia, William F. Flynn, Baofeng Zhang, Sade Samlalsingh, Ahmet Mentes, Ronald M. Levy

Comput. Phys. Commun., 2015

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations.

Mohan Chen, Junchao Xia, Chen Huang, Johannes M. Dieterich, Linda Hung, Ilgyou Shin, Emily A. Carter

Comput. Phys. Commun., 2015