Structure-guided engineering of a mutation-tolerant inhibitor peptide against variable SARS-CoV-2 spikes.

Pathogen mutations present an inevitable and challenging problem for therapeutics and the development of mutation-tolerant anti-infective drugs to strengthen global health and combat evolving pathogens is urgently needed. While spike proteins on viral surfaces are attractive targets for preventing viral entry, they mutate frequently, making it difficult to develop effective therapeutics. Here, we used a structure-guided strategy to engineer an inhibitor peptide against the SARS-CoV-2 spike, called CeSPIACE, with mutation-tolerant and potent binding ability against all variants to enhance affinity for the invariant architecture of the receptor-binding domain (RBD).

Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: A classical hierarchical equations of motion approach.

Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and intra-molecular motions using only molecular dynamics methods is not easy. This is because molecular motions comprise complex multiple modes and peaks broaden and overlap owing to various relaxation processes and inhomogeneous broadening.

High dose of ascorbic acid induces selective cell growth inhibition and cell death in human gastric signet-ring cell carcinoma-derived NUGC-4 cells.

Anticancer effects of high-dose vitamin C (VC) have been evaluated on many cancer cell lines, and its efficacy in clinical trials and in combination with anticancer drugs or radiation have been reported; however, its effect on gastric cancer and its mechanisms remain unclear. In the present study, the cell growth inhibitory/lethal effects of high-dose ascorbic acid (AsA), a reduced form of VC was examined on three gastric cancer cell lines. Of these, signet ring cell carcinoma NUGC-4 cells were the most sensitive, but the effects were small and limited in normal cells.

Attempt to re-estimate organ doses of victims in non-homogeneous exposure accident by means of the state-of-the-art Mesh-type Reference Computational Phantom-a case study of an IR-192 source accident.

An attempt was made to estimate organ doses of a victim in a high-dose non-homogeneous exposure accident caused by a sealed 192Ir gamma-ray source. The Gilan accident was selected as a case study. Organ doses including testis, red bone marrow and so on were properly estimated by applying the Monte Carlo calculation with the state-of-the-art adult male Mesh type Reference Computational Phantom.

Hierarchical equations of motion for multiple baths (HEOM-MB) and their application to Carnot cycle.

We have developed a computer code for the thermodynamic hierarchical equations of motion derived from a spin subsystem coupled to multiple Drude baths at different temperatures, which are connected to or disconnected from the subsystem as a function of time. The code can simulate the reduced dynamics of the subsystem under isothermal, isentropic, thermostatic, and entropic conditions. The extensive and intensive thermodynamic variables are calculated as physical observables, and Gibbs and Helmholtz energies are evaluated as intensive and extensive work.