What is it about?
The main idea was to describe and compare conformation of protonated serotonin (5-HT) molecule in all 3 phases - gas, liquid and crystalline. Potential Energy Surfase (PES) was created for liquid and solid state conformations of serotonin were put to this PES. Interesting corellation of conformation in solid state and liquid were found. New step on the way towards an understanding of crystallization from solution was done.
Featured Image
Why is it important?
Conformational variety of flexible molecules is very important. Even more important to understand how crystallization media influence resulting geometry of the molecule in the solid state
Perspectives
Work has several ways to be continued. The most important is to screen several other molecules to identify that crystallization media plays crucial role in resulting molecule geometry in crystalline forms
Dr Denis A. Rychkov
Novosibirsk State University, ISSC SB RAS
Read the Original
This page is a summary of: Towards an understanding of crystallization from solution. DFT studies of multi-component serotonin crystals, Computational and Theoretical Chemistry, July 2016, Elsevier,
DOI: 10.1016/j.comptc.2016.04.027.
You can read the full text:
Resources
Contributors
The following have contributed to this page
