分子建模与计算研究含水分子的手性依赖自组装二苯丙氨酸肽纳米管的结构与性质

Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules.

机构信息

Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, 142290, Pushchino, Moscow region, Russia.

Department of Physics & I3N, University of Aveiro, Campus Santiago, 3810-193, Aveiro, Portugal.

出版信息

J Mol Model. 2020 Nov 2;26(11):326. doi: 10.1007/s00894-020-04564-5.

DOI:10.1007/s00894-020-04564-5

PMID:33140163

Abstract

DFT (VASP) and semi-empirical (HyperChem) calculations for the L- and D-chiral diphenylalanine (L-FF and D-FF) nanotube (PNT) structures, empty and filled with water/ice clusters, are presented and analyzed. The results obtained show that after optimization, the dipole moment and polarization of both chiral type L-FF and D-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquire the helix-like structure similar as L-FF and D-FF PNT. Ferroelectric properties of tubular water/ice helix-like-cluster obtained after optimization inside L-FF and D-FF PNT and total L-FF and D-FF PNT with embedded water/ice cluster are discussed.

摘要

本文通过密度泛函理论（VASP）和半经验（HyperChem）计算，对 L-和 D-手性二苯丙氨酸（L-FF 和 D-FF）纳米管（PNT）结构，以及空管和填充水/冰团簇的结构进行了研究和分析。结果表明，优化后，两种手性 L-FF 和 D-FF PNT 及其嵌入的水/冰簇的偶极矩和极化都得到了增强；水/冰簇获得了与 L-FF 和 D-FF PNT 相似的螺旋状结构。本文还讨论了优化后 L-FF 和 D-FF PNT 内部管状水/冰螺旋状簇以及总 L-FF 和 D-FF PNT 嵌入水/冰簇的铁电性能。