Alternatives and similar repositories for DBMD

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

• pablo-arantes / ParametrizANI
  Free Parametrization for Small Molecules
  ☆50Updated this week
• mme-ucl / MFI
  ☆13Updated 6 months ago
• LQCT / MDScan
  An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics
  ☆17Updated 3 years ago
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆18Updated this week
• MiaoLab20 / pyreweighting
  ☆32Updated 2 years ago
• netscianalysis / netsci
  ☆15Updated 3 weeks ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆34Updated 3 months ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆10Updated 4 years ago
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆15Updated last month
• shirtsgroup / cg_openmm
  Tools to build coarse grained models and perform simulations with OpenMM
  ☆25Updated 3 years ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆33Updated last month
• 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.
  ☆22Updated 8 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆35Updated 4 months ago
• limresgrp / FMAP_v1
  Codes to use funnel-metadynamics and funnel metadynamics automated protocol
  ☆31Updated 4 years ago
• wolberlab / mdpath
  MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…
  ☆26Updated 2 months ago
• molecularmodelingsection / TTMD
  Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations
  ☆20Updated last year
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆35Updated last month
• Shualdon / QupKake
  ☆36Updated last year
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆19Updated last year
• 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
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• Honza-R / PL-REX
  Data set of protein-ligand complexes with reliable experimental structures and affinities
  ☆44Updated 4 months ago
• delemottelab / allosteric-pathways
  Building and analyzing residue interaction networks with cofactors (includes tutorial).
  ☆18Updated 4 years ago
• ParImmune / SINAPs
  ☆18Updated 4 years ago
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆62Updated last week
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 3 years ago
• ale94mleon / moldrug
  moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​
  ☆39Updated 3 months ago
• michellab / BioSimSpaceTutorials
  ☆25Updated 2 years ago
• mqcomplab / PRIME
  protein structure prediction with precision
  ☆26Updated last year
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated this week