bigginlab Goto Github PK

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.

aescore

Learning Protein-Ligand Properties with Atomic Environment Vectors

aev-plig

Fork of the AEV-PLIG Repo

alchemicalitp

mirror of alchemicalitp from @xiki-tempula

anion-polarization

Effects of induced polarization on the nanoscale behaviour of anions in synthetic carriers

bee_alpha5

Simulation data for "Characterization of a novel nicotinic acetylcholine receptor subtype preferentially sensitive to biogenic amines"

bookshelf

Bookshelf - a simple tool to help manage trajectory data.

chap

CHAP is a tool for the functional annotation of ion channel structures:

fragment-opt-abfe-benchmark

Benchmark set for absolute binding free energy calculations of fragment optimisations

lintools

Python script that creates 2D protein-ligand interaction images

lintools-laura-domicevica-mirror

Mirror of the LINTools package with Laura Domicevica

macroconf

MacroConf Dataset & Workflows to Assess Cyclic Peptide Solution Structures

nav-alt-splice

Code from Will Glass for Voltage-gated Sodium channel analysis

noiseestimator

oxcompbio

Materials for the oxford computational biochemistry course including python

oxcompbio-datafiles

Datafiles for the MD tutorial of the OxCompBio course (for ARCUS use only)

poreanalyser

PoreAnalyser is package written by @DSeiferth that expands HOLE results to consider asymmetry and estimate conductance

protein_orientation

Mirror of Will Glass (github.com/WG150)'s code for protein orientation as recently published in Computational Investigation of Voltage-Gated Sodium Channel β3 Subunit Dynamics. Glass et al. Front Mol Biosci. 2020;7:40.

pycec

PyCEC

pymemento

PyMEMENTO

rocklinc

A python module for performing Rocklin Correction.

spyrmsd

📐 Symmetry-corrected RMSD in Python

tb5-introductiontopython

Notebook contents for the TB5 Introduction to Python course

waterdock-2.0

WaterDock-2.0 implementation with Akshay Sridhar

waterdock_pymol

pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)