[ANN] ProtoSyn.jl v1.1: Molecular manipulation and simulation

JosePereiraUA
Wed, 13 Jul 2022 10:31:50 +0000
Package Announcements

Hi everyone! I’m excited to officially share with you ProtoSyn.jl: a new tool for molecular simulation and general manipulation, with a strong emphasis on protein design. I’ve been showcasing ProtoSyn.jl for a while, but it seems fitting to make the classical announcement here as well.

GitHub

GitHub - sergio-santos-group/ProtoSyn.jl: A Julia-based framework for...

A Julia-based framework for molecular modelling. Contribute to sergio-santos-group/ProtoSyn.jl development by creating an account on GitHub.

The main goal of ProtoSyn.jl is to be a basis on top of which new tools and protocols can be experimented and prototyped. Taking advantage of Julia’s environment, ProtoSyn has been built with emergent technologies in mind, such as distributed computing, GPU/SIMD acceleration and machine learning models usage. ProtoSyn.jl intends to be a playground for trying out new emergent models and algorithms in a plug-and-play environment, completly open-source and with curated & up-do-date documentation, examples and tutorials.

Some features:

Edit a peptide structure by removing, adding and mutating any number of residues

Create peptides from scratch by providing the desired sequence

Copy parts of other molecules and graft them together to create something new

Explore Ramachandran maps to introduce secondary structure variations

Run Monte Carlo simulations to optimize a structure or a sequence

Calculate energies and forces using native potentials (such as SASA/GB, Coulomb or simple harmonics) or commonly used tools now integrated in Julia (such as TorchANI or REF15 from PyRosetta).

Perform Steepest Descent optimizations

Explore rotamer libraries to optimize sidechain packaging

Select residues based on name, index, distance and other parameters, with a rich combinatory selection syntax

Perform rigid body docking of ligands

Include ramified carbohydrates and glycoproteins in your simulations, with support for sugar residues

Include non-canonical aminoacids (NCAAs) and post-translational modifications, such as methylation or phosporylation

Generate functionalized carbon models, including multi-layer & pore generation support

Perhaps this is a more “especialized” package for the general Julia community, but, for anyone interested, I’m 100% happy, eager and ready to explain, comment and just chat about it! Thank you for your time!

3 posts - 2 participants