mccullaghlab

The McCullagh group at the Department of Chemistry at Oklahoma State University

Pinned Repositories

Allostery-Analysis
Use to generate covariance, hENM Hessian and allosteric paths
Language:Fortran20
CHEM571A_2019
Class notes, homework assignments and information for CHEM 571A Quantum Chemistry
Language:Jupyter Notebook14
CHEM573F
Language:Jupyter Notebook10
drugBind
Machine learning python code for predicting binding affinity
Language:Python12
force-match
Python script for calculating force potentials in MD simulations
Language:Python20
GMM-Positions
Gaussian Mixture Model for particle positions using alignments
Language:Python6 5 10
ISSPA-Force-Cuda
Language:C++11
Liquid-Argon-Monte-Carlo
Language:C10
pLDA
Language:Python40
shapeGMMTorch
Language:Python31

mccullaghlab's Repositories

mccullaghlab/GMM-Positions
Gaussian Mixture Model for particle positions using alignments
Language:Python6 5 10
mccullaghlab/pLDA
Language:Python40
mccullaghlab/shapeGMMTorch
Language:Python31
mccullaghlab/Allostery-Analysis
Use to generate covariance, hENM Hessian and allosteric paths
Language:Fortran20
mccullaghlab/CHEM571A_2019
Class notes, homework assignments and information for CHEM 571A Quantum Chemistry
Language:Jupyter Notebook14
mccullaghlab/CHEM573F
Language:Jupyter Notebook10
mccullaghlab/ISSPA-Force-Cuda
Language:C++11
mccullaghlab/REACH
Language:Python1
mccullaghlab/shapeGMMTorch_Tutorials
Language:Jupyter Notebook1
mccullaghlab/Trajectory-Alignment
Language:Jupyter Notebook1
mccullaghlab/align_cluster_idps
mccullaghlab/CHEM-3413
Lecture notes and examples for one semester undergraduate pchem course
Language:HTML
mccullaghlab/CHEM571A-FALL2018
Language:Jupyter Notebook
mccullaghlab/CHEM571B
Language:Jupyter Notebook1
mccullaghlab/CHEM571B_2019
Language:Jupyter Notebook
mccullaghlab/covar
Language:Python
mccullaghlab/FFInitialAggregationOrdering
Scripts for analysis performed on initially dispersed and nanotube FF systems. These scripts use primarily MDAnalysis in python but SASA scripts use the native language in VMD, tcl.
Language:Python
mccullaghlab/fixman_day7_class_files
Language:Shell3 0
mccullaghlab/henm
Language:Python1
mccullaghlab/IS-SPA_v2
IS-SPA with polarization using OpenMP
Language:Fortran
mccullaghlab/IS-SPAQ
Code for IS-SPA with charges.
Language:Fortran
mccullaghlab/mccullaghlab.github.io
Interactive Chemistry Lessons with Jupyter Notebooks
Language:Jupyter Notebook
mccullaghlab/molpro_molden
Language:Python
mccullaghlab/pair-distance
Language:C++3 0
mccullaghlab/Parslized-DbDock
Current version of DbDock implemented as a Parsl python script.
Language:Python3 0
mccullaghlab/prmtop_test
reading a prmtop with C code
Language:C++3 0
mccullaghlab/T407_S411_Mutants_of_NS3h
mccullaghlab/Two-Sites-Coarse-grained-Analysis
Two-Sites-Coarse-grained-Analysis
Language:Python3 0
mccullaghlab/WeightedLDA
Provides a Linear Discriminant Analysis class with sample weights
Language:Python1 0
mccullaghlab/ZIKV-Lb3b4
Scripts and results associated with "RNA-dependent structures of the RNA-binding loop in the flavivirus NS3 helicase".