121st General Meeting of the KCS

Type Poster Presentation
Area Physical Chemistry
Room No. Event Hall
Time 4월 20일 (금요일) 11:00~12:30
Code PHYS.P-221
Subject Molecular Dynamics Simulation Analysis of Structural and Thermodynamic Behaviors of the Permeation of β-D-Glucose Conformers through a Cyclic Peptide Nanotube
Authors Yeonho Song, Hyonseok Hwang*
Department of Chemistry, Kangwon National University, Korea
Abstract In this presentation, we show energetics and conformational behaviors of the translocation of two different β-D-glucose conformers through a cyclic peptide nanotube (CPN), 8 × cyclo[-(Trp-D-Leu)4-Gln-D-Leu-], in DMPC membrane systems using molecular dynamics (MD) simulations. The β-D-Glucose has two distinct conformational structures of chair form such as an equatorial (4C1) or axial (1C4) form. We investigated the effects of the conformational difference of the two glucoses on their transport behaviors through the CPN. In terms of energetics, we performed the potential of mean force (PMF) calculations using the adaptive biasing force (ABF) method. In addition, we calculated thermodynamic integration (TI) decomposition profiles to assess which interaction gives a major contribution to the free energy differences. The number of hydrogen bonds and radial distribution functions are also calculated to examine the effects of structural differences between 4C1 and 1C4 β-D-glucoses through the CPN. It turns out that because the 4C1 and 1C4 form of β-D-glucose possess different stable structures inside the CPN, the hydrogen bond network and intermolecular interactions are formed in a dissimilar manner, leading to the energetic difference between the two conformers through the CPN.
E-mail syh6076@naver.com