Dataset on interactions of membrane active agents with lipid bilayers
Description
We address drug interactions with lipids using in silico simulations and in vitro experiments. The data article provides extended explanations on molecular mechanisms behind membrane action of membrane-active agents (MAAs): antimicrobial peptides and chemotherapy drugs. Complete interpretation of the data is found in the associated original article ‘charge-based interactions of antimicrobial peptides and general drugs with lipid bilayers’ [1]. Data on molecular dynamic simulations of the drug lipid complexes are provided. Additional data and information are provided here to explain the connectivity among various information and techniques used for understanding of the membrane action and/or binding of MAAs including aptamers. Brief explanation has been provided on the possibility of achieving a converted triangle from newly discovered quadrangle, sides of which explain four different phenomena: ‘membrane effects’, ‘detection and quantification’, ‘origin of energetics’ and ‘structure stability’ while drug effects occur. Triangle or quadrangle corners represent various techniques applied in the study.
Files
Steps to reproduce
1. AmberMDtrajectory_Alm-PS_10ns_Fig1.zip contains one topology file and one MD trajectory generated using this topology files with Amber package Sander and AmberTool in Figure 1(a). The details are reported in the body of context. 2. MDdistancedata_Fig1b.zip contains MD data used to generate Figure 1 (b) generated using Amberpackage AmberTool. The details are reported in the body of context. 3. Data_ELEVdWSA_Fig2_Fig3.zip contains data generated using Amberpackage MMPBSA and were plotted in Figure 2 and Figure 3.