SNIC SUPR
Polyester-active enzymes and lipases, molecular dynamics
Dnr:

SNIC 2020/5-55

Type:

SNIC Medium Compute

Principal Investigator:

Javier Linares-Pastén

Affiliation:

Lunds universitet

Start Date:

2020-01-21

End Date:

2020-08-01

Primary Classification:

10601: Structural Biology

Secondary Classification:

10402: Physical Chemistry

Allocation

Abstract

Some enzymes involved in the hydrolysis of synthetic polyesters have been identified and its molecular structure elucidated. Thus, the biodegradation of some polyester materials is a promising way for green and sustainable process of recycling. Using bioinformatic analysis, we have identified new potential candidates (unpublished), some are lipase-type enzymes. Our bioinformatic study included 3D molecular modeling, which allows the identification of conserved aminoacids in the active site, which is well in line with the potential polyester-hydrolase activity of these candidates. Therefore, the objective of this project proposal is to run molecular dynamic simulations in order to support the modeled enzymes and design engineered enzymes based on computational simulations.