Acellera / quantumbind_rbfeLinks
Input files and binding free energy values from our benchmark with QuantumBind-RBFE
☆14Updated last month
Alternatives and similar repositories for quantumbind_rbfe
Users that are interested in quantumbind_rbfe are comparing it to the libraries listed below
Sorting:
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- Multiscale Simulation Tool for Backmapping☆17Updated 2 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆12Updated 2 months ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆11Updated 3 weeks ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 8 months ago
- ☆12Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- ☆21Updated 3 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆15Updated 11 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆12Updated 6 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last week
- Contributed and additional nodes for maize☆14Updated 2 months ago
- ☆11Updated 11 months ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- A tutorials suite for BioSimSpace.☆25Updated last month
- Open-source docking pipeline leveraging pairwise statistics☆12Updated 10 months ago
- ☆12Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 7 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆17Updated last week
- Dihedral Parametrization in the Cloud with TorchANI☆10Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 8 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 8 months ago
- ☆11Updated 7 months ago