High Throughput Calculations as an Elevator on the Way from Chemical Structure to Novel Materials

Development of new materials and drugs presently requires trial chemical methods that are time consuming and that depends on the chance more than we would have liked. We aim to describe, how the high throughput calculations can be applied for computational predictions of the organic crystalline stru...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Conference series 2019-11, Vol.1392 (1), p.12062
Main Authors: Yushina, I.D., Makarov, G.I., Matveychuk, Y.V., Bartashevich, E.V.
Format: Article
Language:English
Subjects:
Amino acids
Antibiotics
Biological activity
Crystal structure
Hydrogen bonds
Iodine
Molecular dynamics
Optical properties
Organic materials
Physics
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Development of new materials and drugs presently requires trial chemical methods that are time consuming and that depends on the chance more than we would have liked. We aim to describe, how the high throughput calculations can be applied for computational predictions of the organic crystalline structure and its properties. In this work we tried to illustrate the examples of techniques that were applied to accelerate the design of iodine-contained organic materials with nonlinear optical properties, to explain the plasticity of maleate amino acids crystals by means of analysis of hydrogen bonds orientation, to clarify the biological activity of traditional antibiotics using molecular dynamics modeling
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1392/1/012062