Pinned Repositories
aimg
An image to ANSI color coded text converter
aizynthfinder
A tool for retrosynthetic planning
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
alchemical-setup
amberMDgui
a simple graphical user interface for controlling Amber GPU accelerated molecular dynamics (i.e. pmemd.cuda)
apbs
Software for biomolecular electrostatics and solvation calculations
apbs-aws
APBS in an AWS environment
apbs-rest
Web server and RESTful backend services for APBS and PDB2PQR
DeepPCSite
A protein functional site predictor using point-cloud networks.
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
LaYeqa's Repositories
LaYeqa/Ensembler2
LaYeqa/gibbs
Gibbs sampling for expanded ensembles and replica exchange simulations
LaYeqa/gpcr
General experimentation on MSMs with GPCRs
LaYeqa/msmexplorer
MSMExplorer is a visualization system for markov state models for protein folding networks
LaYeqa/printable-3d-parts
Useful parts that can be 3D printed.
LaYeqa/qmmm-hydration
QM/MM hydration free energy playground
LaYeqa/RPMDrate
Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations