Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations. - Mohan Chen 002; Junchao Xia; Chen Huang; Johannes M. Dieterich; Linda Hung; Ilgyou Shin; Emily A. Carter (Comput. Phys. Commun., 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)

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)

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)

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)

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)

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)

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)

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)

A Digital Twin Model for Automatic Width Control of Hot Rolling Mill. - Chaoqun Song; Xiaohui Shen; Junchao Xia (IEEE Access, 2023)

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; et al. (J. Chem. Inf. Model., 2024)

Insights into dendritic growth mechanisms in batteries: A combined machine learning and computational study. - Zirui Zhao; Junchao Xia; Si Wu; Xiaoke Wang; Guanping Xu; Yinghao Zhu; Jing Sun; Hai-Feng Li (CoRR, 2025)