分类: 物理学 >> 核物理学 提交时间: 2023-06-18 合作期刊: 《Nuclear Science and Techniques》
摘要: The molecular behaviors of interfacial water molecules at the solid/liquid interface are of a fundamental significance in a diverse set of technical and scientific contexts, thus have drawn extensive attentions. On certain surfaces, the water monolayer may exhibit an ordered feature, which may result in the novel wetting phenomenon. In this article, based on the molecular dynamics simulations, we make a detailed structure analysis of the ordered water monolayer on ionic model surface with graphene-like hexagonal lattices under various charges and unit cell sizes. We carefully analyze the water density profiles and potential of mean force, which are the origin of the special hexagonal ordered water structures near the solid surface. The number of hydrogen bonds of the ordered water monolayer near the solid surface is carefully investigated.
分类: 物理学 >> 核物理学 提交时间: 2023-06-18 合作期刊: 《Nuclear Science and Techniques》
摘要: The theoretical model and the numerical analyses on the Gibbs-free-energy of the association states of amphiphilic molecules in nanoconfined aqueous solutions are presented in detail. We exhibit the continuous change of the Gibbs-free-energy trend, which plays a critical role in the association states of the system transforming from the dispersion state, through the reversible state, and finally to the aggregation state in amphiphilic molecule solutions. Furthermore, for the reversible state, we present the difference in the free-energy barrier heights of the dispersion state and aggregation state, resulting from the competition between the entropy, which makes the solute molecules evenly disperse in the solution and the energy contribution driving the amphiphilic molecules to aggregate into a larger cluster. These findings provide a comprehensive understanding of confinement effects on the solute association processes in aqueous solutions and may further improve the techniques of material fabrication.
分类: 生物学 >> 生物物理学 提交时间: 2016-05-11
摘要: Maize chlorotic mottle virus (MCMV) is the only member of the Machlomovirus genus in the family Tombusviridae. Here, we obtained the Cryo-EM structure of MCMV by single particle analysis with most local resolution at approximately 4 angstrom. The C alpha backbone was built based on residues with bulky side chains. The resolved C-terminus of the capsid protein subunit and obvious openings at the 2-fold axis demonstrated the compactness of the asymmetric unit, which indicates an important role in the stability of MCMV. The Asp116 residue from each subunit around the 5-fold and 3-fold axes contributed to the negative charges in the centers of the pentamers and hexamers, which might serve as a solid barrier against the leakage of genomic RNA. Finally, the loops most exposed on the surface were analyzed and are proposed to be potential functional sites related to MCMV transmission. (C) 2015 Elsevier Inc. All rights reserved.