This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

Self-assembled cyclic peptide nanotubes (cPNTs) have recently drawn particular attention
as one of the most intriguing nanostructures in the field of nanotechnology. Given their …

Molecular dynamics simulations have been performed to investigate the transport properties
of a single Ca2+, K+, and Na+ in a water-filled transmembrane cyclic peptide nanotube …

Multiple molecular dynamics simulations have been performed to explore the transport
properties of single methane, methanol, and ethanol molecules through the water-filled …

Two water-filled transmembrane cyclic peptide nanotubes (CPNTs) of 8× cyclo-(WL) n= 4,
5/POPE were chosen to investigate the dependences of the transport properties of the …

In this work, two end-charged cyclic peptide nanotubes (CPNTs) embedded in 1-palmitoyl-2-
oleoyl-sn-glycero-3-phosphoethanolamine (POPE) were designed to simulate …

摘要随着计算机科学技术的飞速发展, 理论计算特别是分子动力学模拟技术在研究受限流体的
性质时发挥着独特的作用. 本文综述了近年来水和醇类分子及其混合物在纳米孔道材料中传输 …

Self-assembled cyclic peptide nanotubes (cPNTs) have recently drawn particular attention
as one of the most intriguing nanostructures in the field of nanotechnology. Given their …

With the rapid development of computer science, theoretical computation, especially
molecular dynamic simulation plays a unique role in the investigation of confined fluids. This …