ShuklaGroup's repositories
MaxEntVAMPNet
Repository for Maximum Entropy VAMPNet Adaptive Sampling
TLMutation
TLmutation: predicting the effects of mutations using transfer learning
FingerprintContacts
Source code for the manuscript: FingerprintContacts: Predicting Alternative Conformations of Proteins from Coevolution
SLC6_glycosylation
Scripts and files for "The Effects on N-linked Glycosylation on SLC6 Transporters"
Strigolactone-Apo-Activation
This repository contains data analysis scripts used for the strigolactone apo activation paper.
Strigolactone-Binding-JBC2021
This repository contains data analysis scripts used for the strigolactone binding paper.
Strigolactone-Hydrolysis
Code used for simulation setup and data analysis for the strigolactone hydrolysis paper
TLMutation-ACE2-SARS-CoV2
Machine learning guided design of high affinity ACE2 decoys for SARS-CoV-2 neutralization
Zhao_Plant_Hormone_JBC_2023
This repository contains data and analysis scripts used for the water effects in plant hormone binding paper.
Bansal_et_al_Smoothened_Activation_2022
Files relevant to analysis of manuscript by Bansal et al., titled 'Activation Mechanism of the Human Smoothened Receptor'
NarK_Structure_2021_Files
This repository contains implementations of adaptive sampling and data analysis to accompany NarK manuscript.
Shape-of-water-scripts-2021
Scripts used for analysis of MD simulations for The Shape of Water in Zeolites and its Impact on Epoxidation Catalysis by Bregante et al.
Strigolactone-Covalent-Mod
Analysis code for strigolactone receptor covalently modified activation manuscript