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 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 (paper)