Alternatives and similar repositories for pyMDmix

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

• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆46Updated 4 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆55Updated 3 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆40Updated 2 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 2 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• 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.
  ☆60Updated last month
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆85Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆35Updated 4 months ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆45Updated 6 months ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated 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 8 months ago
• PatWalters / workshop
  ☆66Updated 4 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆47Updated 4 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆34Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆38Updated last year
• healx / lig3dlens
  ☆54Updated 3 weeks ago
• otayfuroglu / deepQM
  ☆29Updated 9 months ago
• mahendra-awale / medchem_moves
  ☆49Updated 5 years 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
  ☆40Updated 2 years ago
• andersx / mcdock
  McDock: Simple Monte Carlo docking algorithm in C++
  ☆10Updated 9 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆28Updated last year
• maxscheurer / pycontact
  Analysis of non-covalent interactions in MD trajectories
  ☆66Updated last year
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 2 years ago
• choderalab / qmlify
  ☆44Updated 3 years ago
• uibcdf / OpenPharmacophore
  An open library to work with pharmacophores.
  ☆49Updated 2 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆51Updated last year
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆38Updated 2 years ago