MobleyLab / Lomap
Alchemical mutation scoring map
☆36Updated 2 years ago
Alternatives and similar repositories for Lomap:
Users that are interested in Lomap are comparing it to the libraries listed below
- ☆43Updated 3 years 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 year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 5 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆66Updated this week
- Alchemical mutation scoring map☆33Updated last week
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆122Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated last week
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆75Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- Analysis of non-covalent interactions in MD trajectories☆51Updated last month
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- ☆73Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆46Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Thompson Sampling☆60Updated last month
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Python code for generating Boresch restraints from MD simulations☆19Updated 2 years ago
- ☆26Updated 8 months ago
- ☆52Updated last year
- Solvation Structure and Thermodynamic Mapping☆39Updated 10 months ago
- ☆25Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago