Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT.

Parameterizing an effective water model is a challenging issue because of the difficulty in maintaining a comprehensive balance among the diverse physical properties of water with a limited number of parameters. The advancement in machine learning provides a promising path to search for a reliable set of parameters. Based on the TIP4P water model, hence, about 6000 molecular dynamics (MD) simulations for pure water at 1 atm and in the range of 273-373 K are conducted here as the training data.

Association of alpha A-crystallin polymorphisms with susceptibility to nuclear age-related cataract in a Han Chinese population.

Background: Alpha A-crystallin (CRYAA) is considered critical for the maintenance of lens transparency and is related to the pathogenesis of age-related cataracts (ARCs), especially the nuclear subtype. As the 5' untranslated region (5' UTR) modulates gene expression, the purpose of current study was to investigate whether single nucleotide polymorphisms (SNPs) in the 5' UTR of CRYAA were associated with susceptibility to ARC in a Han Chinese population and to clarify the mechanism of this association.

Methods: SNPs in the 5' UTR (-1 to -1000) of CRYAA were identified in 243 nuclear ARC patients and 263 controls using polymerase chain reaction and DNA sequencing.

Identification of proteins that interact with alpha A-crystallin using a human proteome microarray.

Purpose: To identify proteins interacting with alpha A-crystallin (CRYAA) and to investigate the potential role that these protein interactions play in the function of CRYAA using a human proteome (HuProt) microarray.

Methods: The active full-length CRYAA protein corresponding to amino acids 1-173 of CRYAA was recombined. A HuProt microarray composed of 17,225 human full-length proteins with N-terminal glutathione S-transferase (GST) tags was used to identify protein-protein interactions.

[The progress of proteomics approaches in cataract research].

Researches on lens proteomics are becoming prevalent in recent years. Characterized by their high resolution and efficiency, proteomics approaches provide reliable methodological support for lenses proteomic research, which demonstrates a new orientation for revealing the mechanism of cataractogenesis. This review outlines the separation, identification and some novel approaches of proteomic techniques applied in recent lenses proteomic research.

αA crystallin may protect against geographic atrophy-meta-analysis of cataract vs. cataract surgery for geographic atrophy and experimental studies.

Background: Cataract and geographic atrophy (GA, also called advanced "dry" age-related macular degeneration) are the two major causes of visual impairment in the developed world. The association between cataract surgery and the development of GA was controversial in previous studies.

Methods/principal Findings: We performed a meta-analysis by pooling the current evidence in literature and found that cataract is associated with an increased risk of geographic atrophy with a summary odds ratio (OR) of 3.

Water diffusion inside carbon nanotubes: mutual effects of surface and confinement.

The mutual effects of two crucial features of carbon nanotubes (CNTs) (surface and confinement) on the temperature-dependent water diffusion are studied through molecular dynamics simulations. A two-stage diffusion mechanism is detected in the CNTs of diameter smaller than 12.2 Å, which becomes obscure as the temperature increases.