OpenFreeEnergy / Lomap
Alchemical mutation scoring map
☆36Updated 2 months ago
Alternatives and similar repositories for Lomap:
Users that are interested in Lomap are comparing it to the libraries listed below
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated this week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last month
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- A tutorials suite for BioSimSpace.☆25Updated last week
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Python code for generating Boresch restraints from MD simulations☆20Updated 2 years ago
- ☆26Updated last year
- ☆25Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆28Updated this week
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆61Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- ☆27Updated last week
- Alchemical mutation scoring map☆37Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- ☆34Updated last year
- Computation of the drug-target relative residence times from RAMD simulations☆16Updated 8 months ago
- ☆16Updated 10 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆16Updated last month
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated last month
- ☆13Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆27Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago