Alternatives and similar repositories for BioSimSpaceTutorials

Users that are interested in BioSimSpaceTutorials are comparing it to the libraries listed below

• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆33Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆57Updated 8 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆39Updated 2 years ago
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆32Updated 6 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆26Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆34Updated 2 months ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆31Updated last month
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 3 years ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated 2 months ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆48Updated 2 years ago
• limresgrp / FMAP_v1
  Codes to use funnel-metadynamics and funnel metadynamics automated protocol
  ☆30Updated 3 years ago
• GHeinzelmann / GHOAT.py
  The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.
  ☆21Updated 6 months ago
• Gervasiolab / OpenBPMD
  ☆68Updated 2 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆45Updated 4 years ago
• MobleyLab / alchemical-setup
  ☆16Updated 8 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆77Updated 10 months ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 3 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• molecularinformatics / roshambo2
  ☆35Updated 3 months ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• otayfuroglu / deepQM
  ☆28Updated 7 months ago
• arwalkerlab / AutoParams
  ☆28Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆68Updated 2 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆84Updated 3 months ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆38Updated 2 years ago