ZheLi-Lab
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Alchemd-toolkit
Alchemd-toolkit PublicAlchemd is a Python-based CADD (Computer-Aided Drug Design) application specialized in free energy perturbation (FEP) calculations using alchemical transformations. The toolkit provides a complete …
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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.
Python 8
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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 3
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State-Function-based-free-energy-correction-SFC-
State-Function-based-free-energy-correction-SFC- Public -
Repositories
- Alchemd-toolkit Public
Alchemd is a Python-based CADD (Computer-Aided Drug Design) application specialized in free energy perturbation (FEP) calculations using alchemical transformations. The toolkit provides a complete workflow from input preparation through molecular dynamics simulations to results analysis.
- REPF_restraint_para_opt Public
- CADD_Class_Data Public
- The_CAR_enhanced_adaptive_sampling_method Public
The convergence-adaptive roundtrip enhanced sampling method that enables rapid and accurate FEP calculations.
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