accsc / WATsite
☆9Updated 4 years ago
Alternatives and similar repositories for WATsite:
Users that are interested in WATsite are comparing it to the libraries listed below
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 11 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆20Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆16Updated 3 months ago
- ☆12Updated 9 months ago
- ☆15Updated 7 months ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated 10 months ago
- ☆26Updated last year
- ☆25Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 9 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆18Updated 10 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated 2 months ago
- ☆26Updated last year
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆10Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆12Updated 9 months ago
- ☆15Updated 8 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆16Updated 6 months ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- Different run and analysis scripts as described in the research guides.☆12Updated 2 years ago
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Multiscale Simulation Tool for Backmapping☆16Updated last month