Force matching and iterative Boltzmann inversion coarse grained force fields for ZIF-8.

Despite the intense activity at electronic and atomistic resolutions, coarse grained (CG) modeling of metal-organic frameworks remains largely unexplored. One of the main reasons for this is the lack of adequate CG force fields. In this work, we present iterative Boltzmann inversion and force matching (FM) force fields for modeling ZIF-8 at three different coarse grained resolutions.

Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields.

In this contribution, the well-known MARTINI particle-based coarse graining approach is tested for its ability to model the ZIF-8 metal-organic framework. Its capability to describe structure, lattice parameters, thermal expansion, elastic constants and amorphization is evaluated. Additionally, the less coarsened models were evaluated for reproducing the swing effect and the host-guest interaction energies were analyzed.

Blue LED as a new treatment to vaginal stenosis due pelvic radiotherapy: Two case reports.

Background: Currently, the advancement cancer treatment technology improves overall survival, however, adverse events are still a challenge for health professional. Genitourinary syndrome of menopause and vaginal stenosis are conditions that impact the quality of life of patients undergoing radiotherapy. We present two such cases in patients with previous cervical and endometrial cancer.

based interionic interactions in calcium aluminotitanate oxide melts: structure and diffusion.

Calcium aluminotitanate (CaO-AlO-TiO) ternary oxides are of fundamental interest in Materials as well as Earth and environmental science, and a key system for several industrial applications. As their properties at the atomic scale are scarcely known, interionic interactions for the melts are built from a bottom up strategy consisting in fitting first only AlO, CaO and TiOsingle oxide compounds separately with a unified description of the oxygen charge and O-O interaction term. For this purpose, a mean-square difference minimization of the partial pair-correlation functions with respect to thereference was performed.

Thermodynamics and structural properties of CaO: A molecular dynamics simulation study.

A detailed theoretical study of CaO in the solid and liquid states by means of combined classical and ab initio molecular dynamics simulations is presented. Evolution of the specific heat capacity at constant pressure as a function of temperature is studied, and the melting temperature and enthalpy of fusion are determined. It is shown that an empirical Born-Mayer-Huggins potential gives a good representation of pure CaO in the liquid and solid states as compared to available experimental data and density functional theory calculations.

The relation of the pelvis and the perineal function in incontinent women: A neglected subject.

Aims: To Compare the angular parameters of the pelvis of continents and incontinent women and to correlate them with the electrical activity and the function of the pelvic floor muscles.

Methods: Cross-sectional study. Incontinent and continent women, aged between 18 and 59 years.