A new method is proposed for calculating aqueous solvation free energy based on atom-weighted solvent accessible surface areas. The method, SAWSA v2.0, gives the aqueous solvation free energy by summing the contributions of component atoms and a correction factor. We applied two different sets of atom typing rules and fitting processes for small organic molecules and proteins, respectively. For...

in this paper we give an elementary argument about the atoms and coatoms of the latticeof all subgroups of a group. it is proved that an abelian group of finite exponent is strongly coatomic.

The program AceDRG is designed for the derivation of stereochemical information about small molecules. It uses local chemical and topological environment-based atom typing to derive and organize bond lengths and angles from a small-molecule database: the Crystallography Open Database (COD). Information about the hybridization states of atoms, whether they belong to small rings (up to seven-memb...

Annular dark field scanning transmission electron microscope (ADF-STEM) images allow detection of individual dopant atoms located on the surface of or inside a crystal. Contrast between intensities of an atomic column containing a dopant atom and a pure atomic column in ADF-STEM image depends strongly on specimen parameters and microscope conditions. Analysis of multislice-based simulations of ...

background: hypodontia is the most common dental anomaly and might cause clinical complications. the aim of this study was to assess the prevalence and pattern of congenital missing in the permanent dentition dentition (excluding third molars), among iranian orthodontic patients. materials and methods: in this descriptive cross-sectional study, all approved panoramic radiographs of 3374 orthodo...

UNLABELLED fconv is a program intended for parsing and manipulating multiple aspects and properties of molecular data. Up to now, it has been developed and extensively tested for 3 years. It has become a very robust and comprehensive tool involved in a broad range of computational workflows that are currently applied in our drug design environment. Typical tasks are as follows: conversion and e...