PodewitzLab / PyConSolv

Related projects: ⓘ

• samplchallenges / SAMPL9
  ☆29Updated 11 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆20Updated 10 months ago
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆26Updated 4 years ago
• arwalkerlab / AutoParams
  ☆25Updated 8 months ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆22Updated 11 months ago
• choderalab / espaloma_charge
  Standalone charge assignment from Espaloma framework.
  ☆38Updated 2 months ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆29Updated 4 months ago
• RPirie96 / RGMolSA
  ☆33Updated 6 months ago
• asapdiscovery / asapdiscovery
  Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
  ☆30Updated this week
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆26Updated 2 weeks ago
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆17Updated last year
• mobiochem / MoBioTools
  A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…
  ☆27Updated 7 months ago
• ci-lab-cz / streamd
  Automate MD associated calculations
  ☆22Updated this week
• openmm / openmm_workshops
  ☆31Updated 2 weeks ago
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆30Updated this week
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated 4 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆36Updated 5 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆19Updated 8 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• pablo-arantes / Cloud-Bind
  Cloud-based Drug Binding Structure Prediction
  ☆29Updated last week
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆31Updated 3 weeks ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆37Updated 3 months 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 11 months ago
• insilichem / ommprotocol
  A command line application to launch molecular dynamics simulations with OpenMM
  ☆39Updated 2 years ago
• lilyminium / psiresp
  RESP with inter- and intra-molecular constraints in Psi4.
  ☆28Updated last year
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• iribirii / icons-for-chemists
  ☆12Updated last year
• ci-lab-cz / easydock
  ☆35Updated last month
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features
  ☆15Updated 3 months ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆23Updated 3 months ago