Title:	Conformational analysis of macrocycles
DNr:	SNIC 2017/5-68
Project Type:	SNIC Small Compute
Principal Investigator:	Mate Erdelyi <mate.erdelyi@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2017-11-29 – 2020-12-01
Classification:	10405
Homepage:	http://halogenbond.weebly.com/
Keywords:

Abstract

We are investigating the conformational behavior of macrocyclic compounds, including the influence of weak interaction forces and of solvent effects as well as the impact of conformational alterations on bioactivity. Some of our previous results on the project ware summarized in the papers Biochemistry 2017, 56, 3265, ACS Omega 2017, 2, 508; Org. Biomol. Chem. 2016, 14, 10386; Peptide Science, 2015, 104, 703 and Synlett, 2013, 24, 2407. In this project we use Monte Carlo conformational search as an input for a combined computational and spectroscopic ensemble analysis. Over the past ca 8 years my group has previously used the Schrödinger software package available at Chalmers & GU (C3SE), but following our move to Uppsala University we do not have acess to this anymore. We wish to use schrödinger maestro on triolith.