ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines. - Haochuan Chen; Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai (J. Chem. Inf. Model., 2018)

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. - Haohao Fu; James C. Gumbart; Haochuan Chen; Xueguang Shao; Wensheng Cai; Christophe Chipot (J. Chem. Inf. Model., 2018)

Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. - Haochuan Chen; Julio D. C. Maia; Brian K. Radak; David J. Hardy; Wensheng Cai; Christophe Chipot; Emad Tajkhorshid (J. Chem. Inf. Model., 2020)

Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape. - Haohao Fu; Haochuan Chen; Xin'ao Wang; Hao Chai; Xueguang Shao; Wensheng Cai; Christophe Chipot (J. Chem. Inf. Model., 2020)

BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations. - Haohao Fu; Haochuan Chen; Wensheng Cai; Xueguang Shao; Christophe Chipot (J. Chem. Inf. Model., 2021)

MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. - Haochuan Chen; Han Liu; Heying Feng; Haohao Fu; Wensheng Cai; Xueguang Shao; Christophe Chipot (J. Chem. Inf. Model., 2022)