ZheLi-Lab
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The_CAR_enhanced_adaptive_sampling_method
The_CAR_enhanced_adaptive_sampling_method PublicThe convergence-adaptive roundtrip enhanced sampling method that enables rapid and accurate FEP calculations.
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DC-ABFE_paper_Alchemd
DC-ABFE_paper_Alchemd PublicThe code of performing the DC-ABFE simulation and the related data.
Python 1
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CS-FEP_run
CS-FEP_run PublicForked from zlisysu/CS-FEP_run
A demo of Combined structure free energy perturbation (CS-FEP) approach
Shell
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RED-E_function-based_Restraint_Selection
RED-E_function-based_Restraint_Selection PublicForked from zlisysu/RED-E_function-based_Restraint_Selection
An example of RED-E_based_Restraint_Selection
Jupyter Notebook
Repositories
- REPF_restraint_para_opt Public
ZheLi-Lab/REPF_restraint_para_opt’s past year of commit activity - CADD_Class_Data Public
ZheLi-Lab/CADD_Class_Data’s past year of commit activity - The_CAR_enhanced_adaptive_sampling_method Public
The convergence-adaptive roundtrip enhanced sampling method that enables rapid and accurate FEP calculations.
ZheLi-Lab/The_CAR_enhanced_adaptive_sampling_method’s past year of commit activity - CS-FEP_run Public Forked from zlisysu/CS-FEP_run
A demo of Combined structure free energy perturbation (CS-FEP) approach
ZheLi-Lab/CS-FEP_run’s past year of commit activity - RED-E_function-based_Restraint_Selection Public Forked from zlisysu/RED-E_function-based_Restraint_Selection
An example of RED-E_based_Restraint_Selection
ZheLi-Lab/RED-E_function-based_Restraint_Selection’s past year of commit activity - 3D-SMGE Public Forked from ZheLi-Lab-Collaboration/3D-SMGE
A Pipeline for Molecules Generate and Evaluate based on Scaffolds
ZheLi-Lab/3D-SMGE’s past year of commit activity
