This repository contains all the supporing files of the publication:
A. Valdivia, FJ Luque, S Llabrés. Selective sterol binding to N-terminal domain of the NPC1L1 transporter. Manuscript in preparation.
It has three folders:
- sterol_parameters: it contains the parameters used to model sterols in the MD and FEP calculations described in this work.
- input_files: it contains the input files necessary to run unbiased MD and FEP calculations.
- initial_structures: it contains the initial structures of each of the simulated systems.