Intuitive analysis tools to visualize and interpret the results.Sophisticated molecular dynamics workflows to obtain equilibrated polymer structures, analyze key properties, and investigate environmental effects, like moisture, on the polymer structure.Automated builders to create realistic structural models.In this workshop we will demonstrate how the Schrödinger Materials Science suite can be used to accelerate polymer innovation in particular, we will discuss: Molecular modelling approaches can significantly speed up the process of polymer discovery and characterization by filtering out unsuitable materials at an early stage and therefore reducing the number of experiments significantly. Typically, the performance of polymers depends on a multitude of parameters which makes traditional research approaches, relying on experiments solely, slow, inefficient, and prohibitively expensive. Polymeric materials have found widespread applications across a diverse range of industries. Part 1: Polymer innovation with the Schrödinger Materials Science Suite (Laura, 10:00-11:30) October 27th, 10-13 (EET): Materials Science If time allows, the workshop will offer a basic introduction to metadynamics simulations.
Participants will have the opportunity to gain hands-on experience on basic workflows which include how to build systems appropriate for MD, running MD and basic and advanced trajectory analysis tools. In this workshop, participants will learn to run molecular dynamics (MD) simulations of membrane proteins effectively using best practices. The increasing number of high quality receptor structures, further accelerated by advances in cryoEM, holds the promise to expand computational in silico technologies to GPCRs so far considered inaccessible for structure-based design. This becomes apparent when considering the large number of FDA-approved drugs (one-third of small-molecules) and high percentage of drug candidates interacting directly with GPCRs. G Protein-coupled receptors (GPCRs) are membrane proteins that play a major role in modern therapeutics. Part 2: Molecular Dynamics Simulations ( 11:30 to 13:00) Participants will have the opportunity to gain hands-on experience on typical rational design techniques such as antibody homology modeling, optimization and antibody-antigen interface prediction. In this workshop, participants will learn how reliable computational solutions can be applied during research and development to direct experimental efforts, with the aim of reducing costs and timelines. Computational in silico technologies hold promise in advancing the field by providing faster and cheaper results. Despite successes in development through experiments, continued exploitation of antibodies relies on more efficient ways to design and optimize these molecules. Part 1: Biologics modelling ( 10:00-11:30 )Īntibodies have emerged in recent years as one of the major classes in protein-based therapeutic biologics. October 26th, 10-13 (EET): Drug Discovery work with Maestro, check the travel funding provided by HPC-Europa3! The last day to file in an application is on 11th November. If you're currently affiliated outside Finland, but would like to make a research visit here to e.g.
Lectures and hand-on materials will be given by specialists from Schrödinger. Basic understanding of molecular modeling and quantum chemistry is useful. Completing those before the event will enable us to get started with the substance matter directly. Access to introductory self learning material for getting started with the Drug Discovery Suite and Materials Suite will be provided for all registered participants. Prior experience of Maestro is not strictly necessary although it will be useful. Hands-on exercises are best performed on a local installation on your own computer. The lectures will be given online via zoom. It is possible to participate on either of the days or both. The second day will focus on materials science topics. The first day of the workshop will focus on using the Schrödinger Maestro Suite for small molecule drug discovery.
The Schrödinger Maestro Materials Modelling Suite is a collection of tools accessible via one graphical user interface (GUI).