LassoHTP: A High-Throughput Computational Tool for Lasso Peptide Structure Construction and Modeling.

ABSTRACT: Lasso peptides are a subclass of ribosomally synthesized and post-translationally modified peptides with a slipknot conformation. With superior thermal stability, protease resistance, and antimicrobial activity, lasso peptides are promising candidates for bioengineering and pharmaceutical applications. To enable high-throughput computational prediction and design of lasso peptides, we developed a software, LassoHTP, for automatic lasso peptide structure construction and modeling. LassoHTP consists of three modules, including the scaffold constructor, mutant generator, and molecular dynamics (MD) simulator. With a user-provided sequence and conformational annotation, LassoHTP can either generate the structure and conformational ensemble as is or conduct random mutagenesis. We used LassoHTP

SUBMITTER: Juarez RJ 

PROVIDER: S-EPMC10117200 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature