The dissociation constant pKa defines the ionization degree of organic compounds. It is an important parameter that affects their toxicity and environmental behavior and fate. Among the present approaches to predict pKa values of organic chemicals, increment methods show a good performance but are limited by missing values of special groups. The purpose of this study is to develop models for pr...

From long ago, square has been considered as a space for performing area of cities, and it has been a factor determining the identity of cities through its design and structures. However, with the growth of cities and arrival of modernity management challenges are facing cities. Accordingly, cities have gradually changed into a place for predicting different types of technological, conceptual...

In this work the electrooxidation half-wave potentials of some Benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (QSAR) approaches. The dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by DC-polarography. Descriptors which were selected by stepwise multiple selection procedure ar...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...

Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions interest. Existing approaches are generally limited a small number reference structures and only include information about the chemical composition. This work proposes use variant Gromov-Wasserstein (GW) distance quantify difference between environment set arbit...

Conventional multiple imputation (MI) (Rubin, 1987) replaces the missing values in a dataset by m > 1 sets of simulated values. We describe a two-stage extension of MI in which the missing values are partitioned into two groups and imputed N = mn times in a nested fashion. Two-stage MI divides the missing information into two components of variability, lending insight when the missing values ar...

The DNA primase gene, dnaG, has been isolated from the cyanobacterium Synechococcus PCC 7942. It is not part of a macromolecular synthesis operon but is co-transcribed with pheT and located adjacent to the metallothionein divergon, smt. At the carboxyl terminus of this DnaG is a Cys2/His2 zinc-finger motif. The carboxyl-terminal 91 residues bound 65Zn and 0.95 g atom of Zn2+ mol-1 were detected...

In this paper we propose recurrent neural networks with feedback into the input units for handling two types of data analysis problems. On the one hand, this scheme can be used for static data when some of the input variables are missing. On the other hand, it can also be used for sequential data, when some of the input variables are missing or are available at diierent frequencies. Unlike in t...