Conformational analysis of macrocycles
Title: Conformational analysis of macrocycles
SNIC Project: SNIC 2021/22-350
Project Type: SNIC Small Compute
Principal Investigator: Mate Erdelyi <>
Affiliation: Uppsala universitet
Duration: 2021-04-29 – 2022-05-01
Classification: 10405


Our project aims the investigation of the conformational ensembles of macrocyclic compounds, including the influence of weak interaction forces and of solvent effects as well as the impact of conformational alterations on bioactivity, with specific interest in membrane permeability. Some of our previous results on the project ware summarized in the papers J. Pharm. Sci. 2020, 10.1016/j.xphs.2020.10.052; Chem. Eur. J. 2020, 26, 5231-5244; ACS Omega, 2019, 4, 22245; J. Med. Chem. 2019, 62, 111071; Chem. Eur. J. 2019, 25, 14572-14582; ACS Omega 2018, 3, 11742; 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 (NAMFIS). We have been regular users at NSC and HP2CN over the past years. We wish to use Schrödinger Maestro on NSC (tetralith).