Search results for "chemoinformatics"
showing 4 items of 4 documents
Elucidating the Influence of the Activation Energy on Reaction Rates by Simulations Based on a Simple Particle Model
2020
An application for visualizing the dynamic properties of an equimolar binary mixture of isotropic reactive particles is presented. By introducing a user selectable choice for the activation energy, the application is useful to demonstrate qualitatively that the reaction rate depends on the above choice and on temperature. The application is based on a 2D realistic dynamic model where atoms move because of their thermal energies and the trajectories are determined by solving numerically Newton’s laws according to a Molecular Dynamics (MD) scheme. Collisions are monitored as time progresses, and every time the collision energy is larger than the selected activation energy, a reactive event oc…
Realistic Implementation of the Particle Model for the Visualization of Nanoparticle Precipitation and Growth
2019
An application for visualizing the aggregation of structureless atoms is presented. The application allows us to demonstrate on a qualitative basis, as well as by quantitatively monitoring the aggregate surface/volume ratio, that the enhanced reactivity of nanoparticles can be connected with their large specific surface. It is suggested that, along with the use of geometric analogies, this bottom-up approach can be effective in discussing the enhanced reactivity proprieties of nanoparticles. The application is based on a two-dimensional realistic dynamic model where atoms move because of their thermal and interaction potential energies, and the trajectories are determined by solving numeric…
PRACTICAL ASPECTS OF THE ANALYSIS OF THE PROGRESSION CURVES OF FIRST AND PSEUDO-FIRST ORDER REACTIONS
2020
The paper presents a simple method of determining iteratively the progression curve asymptote for first and pseudo-first order reactions. For selected student exercises, thus obtained results were compared (see Supplementary Material) with those found by means of the method of determining asymptotes experimentally. A nonlinear fitting method was additionally employed to assess the accuracy.
In silico study of correspondences between odors descriptions linked to common features of aromas compounds
2014
The first step of odor detection and discrimination of structurally diverse odorants depends of their interactions with olfactory receptors (ORs) [1], whereas the perception of odors quality results from a combinatorial coding [2], whose identification still remains a major challenge. Recently, Martinez-Mayorga et al. demonstrated that odor description can be successfully analyzed using a metric approach by performing a descriptive analysis of the Flavor Base database (http://www.leffingwell.com, version 2010) [3]. The current version Flavor Base (9th edition, 2013) is one of the largest collections of flavor molecules (4226 molecules). We extracted 3508 molecules for which the described od…