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Runduo Liu

Showing results (1-10 of 20) with videos related to

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Molecules (Basel, Switzerland)|February 13, 2025
Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric PocketWeihao Luo, Runduo Liu, Xinlin Cai, et al.
Journal of Chemical Information and Modeling|December 30, 2022
An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy CalculationsYishui Li, Runduo Liu, Jie Liu, et al.
Proceedings of the National Academy of Sciences of the United States of America|September 3, 2021
Reply to Behnam and Klein: Potential role of the His-tag in C-terminal His-tagged SARS-CoV-2 main proteaseZhe Li, Runduo Liu, Chang-Guo Zhan, et al.
Journal of Chemical Information and Modeling|December 4, 2023
Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E FunctionRunduo Liu, Wenchao Li, Yufen Yao, et al.
The Journal of Physical Chemistry Letters|December 24, 2024
RED-E-Function-Based Equilibrium Parameter Finder: Finding the Best Restraint Parameters in Absolute Binding Free Energy CalculationsWanyi Huang, Runduo Liu, Yufen Yao, et al.
Journal of Chemical Theory and Computation|March 24, 2025
Divide-and-Conquer ABFE: Improving Free Energy Calculations by Enhancing Water SamplingRunduo Liu, Yufen Yao, Wanyi Huang, et al.
Briefings in Bioinformatics|September 27, 2023
3D-SMGE: a pipeline for scaffold-based molecular generation and evaluationChao Xu, Runduo Liu, Shuheng Huang, et al.
Journal of Pharmaceutical Analysis|July 18, 2025
3D-EDiffMG: 3D equivariant diffusion-driven molecular generation to accelerate drug discoveryChao Xu, Runduo Liu, Yufen Yao, et al.
The Journal of Physical Chemistry Letters|June 3, 2025
State Function-Based Correction: A Simple and Efficient Free-Energy Correction Algorithm for Large-Scale Relative Binding Free-Energy CalculationsRunduo Liu, Yijun Lai, Yufen Yao, et al.
Journal of Chemical Theory and Computation|September 5, 2024
Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP CalculationsYufen Yao, Runduo Liu, Wenchao Li, et al.
Pageof 2

Showing results (1-10 of 20) with videos related to

Sort By:
Pageof 2
Molecules (Basel, Switzerland)|February 13, 2025
Molecular Dynamics-Assisted Discovery of Novel Phosphodiesterase-5 Inhibitors Targeting a Unique Allosteric PocketWeihao Luo, Runduo Liu, Xinlin Cai, et al.
Journal of Chemical Information and Modeling|December 30, 2022
An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy CalculationsYishui Li, Runduo Liu, Jie Liu, et al.
Proceedings of the National Academy of Sciences of the United States of America|September 3, 2021
Reply to Behnam and Klein: Potential role of the His-tag in C-terminal His-tagged SARS-CoV-2 main proteaseZhe Li, Runduo Liu, Chang-Guo Zhan, et al.
Journal of Chemical Information and Modeling|December 4, 2023
Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E FunctionRunduo Liu, Wenchao Li, Yufen Yao, et al.
The Journal of Physical Chemistry Letters|December 24, 2024
RED-E-Function-Based Equilibrium Parameter Finder: Finding the Best Restraint Parameters in Absolute Binding Free Energy CalculationsWanyi Huang, Runduo Liu, Yufen Yao, et al.
Journal of Chemical Theory and Computation|March 24, 2025
Divide-and-Conquer ABFE: Improving Free Energy Calculations by Enhancing Water SamplingRunduo Liu, Yufen Yao, Wanyi Huang, et al.
Briefings in Bioinformatics|September 27, 2023
3D-SMGE: a pipeline for scaffold-based molecular generation and evaluationChao Xu, Runduo Liu, Shuheng Huang, et al.
Journal of Pharmaceutical Analysis|July 18, 2025
3D-EDiffMG: 3D equivariant diffusion-driven molecular generation to accelerate drug discoveryChao Xu, Runduo Liu, Yufen Yao, et al.
The Journal of Physical Chemistry Letters|June 3, 2025
State Function-Based Correction: A Simple and Efficient Free-Energy Correction Algorithm for Large-Scale Relative Binding Free-Energy CalculationsRunduo Liu, Yijun Lai, Yufen Yao, et al.
Journal of Chemical Theory and Computation|September 5, 2024
Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP CalculationsYufen Yao, Runduo Liu, Wenchao Li, et al.
Pageof 2