Raw data to: Biochemical Analyses of Cystatin-C Dimers and Cathepsin-B reveals a Trypsin-Driven Feedback Mechanism in Acute Pancreatitis

This repository contains the initial structures, full conformational ensembles sampled using the TIGER2hPE replica-exchange MD simulation technique, and clusters resulting from subsequent ccPCA analysis, to extract major complex structures between proteins. Simulation Nr. Components simulated 1 CTSB 2 CTSB 3 CTSB + mCST3 4 CTSL + mCST3 5 CTSB + mCST3-R71 6 CTSB + mCST3-R45 7 CTSB + dCST3-R45 8 CTSB + dCST3-R28