Alternatives and similar repositories for pyMDmix:

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

• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated 11 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 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…
  ☆31Updated 2 weeks ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆36Updated 8 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 6 months ago
• choderalab / qmlify
  ☆43Updated 3 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• MobleyLab / alchemical-setup
  ☆15Updated 8 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• healx / lig3dlens
  ☆52Updated last month
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆16Updated 4 years ago
• MauriceKarrenbrock / HPC_Drug
  A middleware python tool for computational drug discovery on HPC architectures
  ☆9Updated last year
• otayfuroglu / deepQM
  ☆27Updated 10 months ago
• drazen-petrov / SMArt
  ☆26Updated 3 weeks ago
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆43Updated 10 months ago
• williamdlees / AmberUtils
  Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
  ☆20Updated 5 years ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• wolberlab / pyrod
  PyRod - Tracing water molecules in molecular dynamics simulations
  ☆47Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 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.
  ☆48Updated 3 weeks ago
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 2 years ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆24Updated last week
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year