Alternatives and similar repositories for REMD_analysis:

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

• MauriceKarrenbrock / HPC_Drug
  A middleware python tool for computational drug discovery on HPC architectures
  ☆9Updated 11 months ago
• keisuke-yanagisawa / exprorer
  EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation
  ☆11Updated 2 years ago
• 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
• GilbertoPPereira / PROTACability
  ☆12Updated last year
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆22Updated 2 years ago
• freeenergylab / FEP-SPell-ABFE
  FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
  ☆20Updated 3 weeks 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.
  ☆16Updated 5 months ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last week
• forlilab / cosolvkit
  CosolvKit is a versatile tool for cosolvent MD preparation and analysis
  ☆21Updated this week
• otayfuroglu / deepQM
  ☆26Updated 7 months ago
• giaguaro / PROTACable
  PROTACable is an end-to-end in-silico design toolkit for novel PROTACs
  ☆27Updated 7 months ago
• dooo12332 / AlphaTraj
  Pocket dynamics analysis tool
  ☆12Updated 2 weeks ago
• tubiana / screening_protocol
  Screening protocol with AUTODOCK-GPU
  ☆10Updated last year
• yydiao1025 / MacFrag
  ☆19Updated last year
• JecaTosovic / WaterNetworkAnalysis
  Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis
  ☆16Updated 2 months 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…
  ☆30Updated 11 months ago
• MottaStefano / PathDetect-SOM
  A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)
  ☆9Updated 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.
  ☆45Updated 2 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 11 months ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 2 years ago
• keisuke-yanagisawa / exprorer_msmd
  MSMD (mixed-solvent molecular dynamics) engine and analysis tools
  ☆17Updated this week
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆12Updated 2 years ago
• yabmtm / Free-Energy-Perturbation-FEP
  Scripts for running alchemical, free-energy perturbation simulations using Gromacs
  ☆14Updated 6 years ago
• Gervasiolab / Gervasio-Protein-Dynamics
  A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery
  ☆11Updated 10 months ago
• Gervasiolab / OpenBPMD
  ☆54Updated last year
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆20Updated 2 months ago
• MolecularAI / Lib-INVENT-dataset
  ☆18Updated last year