Alternatives and similar repositories for kinase_Aloop

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

• ghorbanimahdi73 / GraphVampNet
  ☆15Updated 3 years ago
• Multiscale-Modelling-of-Complex-Systems / Native-contacts-determination-from-MD
  We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…
  ☆16Updated 11 months ago
• chonglab-pitt / wedap
  Weighted Ensemble Data Analysis and Plotting
  ☆24Updated last week
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆54Updated 5 months ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆23Updated 2 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆39Updated 3 weeks ago
• RedesignScience / cvpack
  Useful Collective Variables for OpenMM
  ☆13Updated last year
• seekrcentral / seekr2
  Simulation-Enabled Estimation of Kinetic Rates - Version 2
  ☆29Updated 3 months ago
• openmm / openmm_workshops
  ☆36Updated 9 months ago
• smu-tao-group / LAST
  LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
  ☆12Updated 2 years ago
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆29Updated last year
• MikkelDA / COBY
  COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3
  ☆39Updated last week
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆17Updated last year
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆27Updated 6 months ago
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated last week
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆25Updated last month
• OpenFreeEnergy / ExampleNotebooks
  Notebooks demonstrating how to do simple tasks related to free energy calculations.
  ☆45Updated this week
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆29Updated this week
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• bussilab / MDRefine
  ☆16Updated last month
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆34Updated last month
• delemottelab / allosteric-pathways
  Building and analyzing residue interaction networks with cofactors (includes tutorial).
  ☆17Updated 4 years ago
• Exscientia / plif_validity
  Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"
  ☆16Updated 8 months ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆53Updated last year
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• multi-ego / multi-eGO
  Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations
  ☆14Updated 2 weeks ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last year
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated 3 months ago