choderalab/dispensing-errors-manuscript
IPython notebook to accompany dispensing errors manuscript
Developer Profile
choderalab
Discovered public repositories for choderalab in the GitHub catalog.
choderalab/torsionfit
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
choderalab/examol
Strategies for sampling over chemical space
choderalab/Yank-Manuscript
Public repository.
choderalab/gbff
Tools for Bayesian forcefield development
choderalab/imatinib-itc
Storing some useful facts for performing ITC on abl with imatinib
choderalab/wetlab-protocols
A collection of protocols, primarily for automated protein expression and mutagenesis
choderalab/peanut
Public repository.
choderalab/spectralestimation-manuscript
Repository for the spectral estimation paper
choderalab/assaytools
Modeling and Bayesian analysis of fluorescence and absorbance assays.
choderalab/Human-Serum-Albumin
Human serum albumin experiments and analysis
choderalab/bbar
Bayesian BAR notes
choderalab/mcce-charges
generating ligand charges
choderalab/perses
Experiments with expanded ensembles to explore chemical space
choderalab/ring-open-fep
Ring-opening strategy for FEP.
choderalab/model_systems
Selection of model binding systems
choderalab/LiquidBenchmark
Public repository.
choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
choderalab/ensembler-manuscripts
Manuscript for Ensembler v1
choderalab/duke-cbb-talk-2014-10-06
Slides from John Chodera's CBB talk at Duke University on 6 Oct 2014
choderalab/clusterutils
Utilities for running parallel jobs with Torque/Moab and MPI
choderalab/thermopyl
Tools for ThermoML parsing
choderalab/mmtools
Some collected tools for molecular simulation pipelines
choderalab/Ensembler2
Public repository.
choderalab/her2
HER2 mutants
choderalab/gpcr
General experimentation on MSMs with GPCRs
choderalab/openmm-validation
[Work in progress] An extensive validation suite for the OpenMM molecular simulation library.
choderalab/openmm-terachem
OpenMM-Terachem interface using MPI
choderalab/itctools
Tools for setting up ITC experiments in an automated fashion using the Tecan EVO and Auto-iTC 200.
choderalab/density
Public repository.
choderalab/fahmunge
Tools for Munging Folding@Home datasets
choderalab/pimento
Protein methyltransferases
choderalab/cragganmore
Cytochrome P450 YANK calculations
choderalab/TrustButVerify
Unit Tests for Protein Force Fields
choderalab/command-center
Home of the ChoderaLab status monitor
choderalab/gibbs
Gibbs sampling for expanded ensembles and replica exchange simulations
choderalab/host-guest
Host-guest system data and simulations
choderalab/simulation-health-reports
Notes for post-free-energy-calculation simulation health reports
choderalab/kinomeDB-webclient
Public repository.
choderalab/automatic-equilibration-detection
Automatic detection of equilibrated regions of molecular simulations
choderalab/qmmm-hydration
QM/MM hydration free energy playground
choderalab/ambermini
A stripped-down set of just antechamber, sqm, and tleap.
choderalab/oeante
Antechamber (AMBER GAFF parameterization engine) implementation using OpenEye tools
choderalab/ExpressionExplorer
Public repository.
choderalab/erlangen-2014
Talk slides for Erlangen 2014 Molecular Modelling workshop.
choderalab/paper-microfluidics
Experiments with paper-based microfluidics
choderalab/gbff-prototypes
Generalized Bayesian forcefield development.
choderalab/cup-xiv
Slides, iPython notebooks, and references for CUP XIV presentation.
choderalab/openmm-tests
Miscellaneous tests for OpenMM
choderalab/MSMs
Markov state models