This folder contains MD simulation files of halogenated PheB24 insulin monomer derivatives.
The data is organized as follow:
. gen-top-par: this folder contains the CHARMM force field topology and parameter files used.
. WT: this folder conrains the structural coordinates (.crd) of WT insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 2-F-Phe-B24: this folder conrains the structural coordinates (.crd) of 2-F-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 3-F-Phe-B24: this folder conrains the structural coordinates (.crd) of 3-F-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 4-F-Phe-B24: this folder conrains the structural coordinates (.crd) of 4-F-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 5-F-Phe-B24: this folder conrains the structural coordinates (.crd) of 5-F-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 6-F-Phe-B24: this folder conrains the structural coordinates (.crd) of 6-F-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 2-Cl-Phe-B24: this folder conrains the structural coordinates (.crd) of 2-Cl-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 6-Cl-Phe-B24: this folder conrains the structural coordinates (.crd) of 6-Cl-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 2-Br-Phe-B24: this folder conrains the structural coordinates (.crd) of 2-Br-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).
. 6-Br-Phe-B24: this folder conrains the structural coordinates (.crd) of 6-Br-Phe-B24 insulin monomer as well as the associted CHARMM input file for multipole simulation (.lpun).