choderalab / kinase-metadynamics
To run metadynamics simulations using openMM (based on Peter Eastman's script)
☆12Updated 6 years ago
Alternatives and similar repositories for kinase-metadynamics
Users that are interested in kinase-metadynamics are comparing it to the libraries listed below
Sorting:
- Tools to build coarse grained models and perform simulations with OpenMM☆23Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆13Updated last year
- ☆15Updated 8 years ago
- ☆25Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 6 months ago
- 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
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- A tutorials suite for BioSimSpace.☆25Updated 2 weeks ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- ☆21Updated 8 months ago
- A collections of scripts for working molecular dynamics simulations☆43Updated 11 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated last year
- Multiscale Simulation Tool for Backmapping☆17Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 4 years ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- ☆11Updated 11 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- ☆27Updated last week
- Tautomer ratios in solution☆25Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- ☆18Updated 3 years ago