Alternatives and similar repositories for pKa-ANI:

Users that are interested in pKa-ANI are comparing it to the libraries listed below

• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆37Updated last year
• Shualdon / QupKake
  ☆25Updated 7 months ago
• MiaoLab20 / gamd-openmm
  Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…
  ☆74Updated 7 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆38Updated 3 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆34Updated last year
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆43Updated 3 years ago
• callumjd / AMBER-Membrane_protein_tutorial
  Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen
  ☆55Updated last year
• forlilab / waterkit
  Tool to predict water molecules placement and energy in ligand binding sites
  ☆28Updated this week
• 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
• cbc-univie / transformato
  Set up relative free energy calculations using a common scaffold
  ☆21Updated 4 months ago
• maccallumlab / martini_openmm
  ☆51Updated last year
• 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
• fmaschietto / mdigest
  ☆29Updated 3 months ago
• HITS-MCM / gromacs-ramd
  Random Acceleration Molecular Dynamics in GROMACS
  ☆34Updated 5 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆28Updated 4 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆32Updated 2 weeks ago
• gph82 / mdciao
  mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data
  ☆30Updated last week
• aethertier / secstructartist
  A python module to plot secondary structure schemes
  ☆25Updated last year
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆57Updated 11 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆72Updated last year
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆41Updated 7 months ago
• choderalab / qmlify
  ☆42Updated 2 years ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆33Updated this week
• michellab / BioSimSpaceTutorials
  ☆25Updated last year
• 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
• Gervasiolab / OpenBPMD
  ☆54Updated last year
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆29Updated last year
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆38Updated 6 months ago
• drazen-petrov / SMArt
  ☆26Updated last month