Pinned Repositories
AtSWEET13_DMS
DrugExcipients_OneShotLearning
kl_divergence
Implementing the local Kullback-Leibler divergence measure from McClendon et al. JCTC 2012 in Python
Lipid_composition_on_AQP
MA_REAP
Code for multi-agent reinforcement learning-based adaptive sampling
MaxEntVAMPNet
Repository for Maximum Entropy VAMPNet Adaptive Sampling
optimalProbes
https://github.com/ShuklaGroup/optimalProbes/wiki
REAP-ReinforcementLearningBasedAdaptiveSampling
SAXS-guidedAdaptiveSampling
Python implementation of Markov state model-based adaptive sampling guided by SAXS and hybrid information.
TLMutation
TLmutation: predicting the effects of mutations using transfer learning
ShuklaGroup's Repositories
ShuklaGroup/MA_REAP
Code for multi-agent reinforcement learning-based adaptive sampling
ShuklaGroup/MaxEntVAMPNet
Repository for Maximum Entropy VAMPNet Adaptive Sampling
ShuklaGroup/DrugExcipients_OneShotLearning
ShuklaGroup/AtSWEET13_DMS
ShuklaGroup/Lipid_composition_on_AQP
ShuklaGroup/SLC6_glycosylation
Scripts and files for "The Effects on N-linked Glycosylation on SLC6 Transporters"
ShuklaGroup/Zhao_Plant_Hormone_JBC_2023
This repository contains data and analysis scripts used for the water effects in plant hormone binding paper.
ShuklaGroup/Bansal_et_al_Smoothened_Activation_2022
Files relevant to analysis of manuscript by Bansal et al., titled 'Activation Mechanism of the Human Smoothened Receptor'
ShuklaGroup/EASE
Code for ensemble ranking-based adaptive sampling.
ShuklaGroup/lasso_rotaxane
ShuklaGroup/SMO
ShuklaGroup/SMO_CYC
ShuklaGroup/Strigolactone-Apo-Activation
This repository contains data analysis scripts used for the strigolactone apo activation paper.
ShuklaGroup/Strigolactone-Hydrolysis
Code used for simulation setup and data analysis for the strigolactone hydrolysis paper
ShuklaGroup/TLMutation-ACE2-SARS-CoV2
Machine learning guided design of high affinity ACE2 decoys for SARS-CoV-2 neutralization
ShuklaGroup/ACE-RBD_simulation_data_script
ShuklaGroup/Bansal_et_al_Cholesterol_Smoothened_2024
ShuklaGroup/Cannabinoid_activation
ShuklaGroup/CDS_Projects_2024
Repository for CHBE 413/594 and CHEM 452/590 Chemical Data Science and Engineering (CDS) Course Final Projects for Fall 2024
ShuklaGroup/Dutta_Shukla_Cannabinoid_2023a
ShuklaGroup/Lanthipeptide
ShuklaGroup/LassoESM
ShuklaGroup/LazBFDEF
ShuklaGroup/Selvam_et_al_Communications_Chemistry_2024
ShuklaGroup/Sodium_binding
ShuklaGroup/Strigolactone-Association
ShuklaGroup/Strigolactone-Covalent-Mod
Analysis code for strigolactone receptor covalently modified activation manuscript
ShuklaGroup/Strigolactone-CTH-Binding
ShuklaGroup/THC_binding
ShuklaGroup/Weigle_Shukla_Communications_Biology_2024