Introduction to Molecular Modeling Concepts for Polymers

Please note that the fee is $475 for non-students and $350 for students. On average the course takes about 25 hours to complete. The modules can be done on your own schedule.

Users will need to create an account on schrodinger.com

***Registration Closes July 14, 2021 at 8PM***

Computational molecular modeling tools have proven effective in materials development and are increasing in use through the polymer industry. The engineers and the chemists graduating today will increasingly encounter material simulation throughout their careers making it critical to have foundational understanding in the tools and methods.

Schrödinger's online course, Introduction to Molecular Modeling Concepts for Polymers, will show how industry-leading computational molecular modeling tools are used to aid in polymer discovery and design and how to incorporate these tools into your research project. In addition to utilizing modern techniques such as molecular dynamics on GPU, this course will also provide a chance to work hands-on with Schrödinger's Materials Science software.

Whether you are looking for professional development, expanded skills for your CV, or a consistent way to onboard new employees, this course will provide practical applications of computational modeling relevant to a wide range of research topics. At the end of the course, you will have a chance to apply the concepts you've learned to a polymer property case study using cutting-edge technology.

Course Outline:

Broken up into 7 modules, this course is entirely self-paced. It will take approximately 25 hours for someone new to computational modeling to complete (actual time may vary depending on experience). The modules can be done on your own schedule.

Module 1 - Introduction to Molecular Modeling Concepts for Polymers

• Pretest for Polymers Molecular Modeling
• Video: Introduction to Molecular Modeling Concepts for Polymers

Module 2 - Using Schrödinger’s Materials Modeling Interface

• Video: Setting Up an MS Maestro Project
• Video: Finding Help and Tutorials
• Video: Creating and Interacting with your Workspace structure
• Video: Exploring Molecule Conformational Space
• Video: Analyzing Molecular Structures
• Module 1 and Module 2 Exercises

Module 3 - Building and Analysing Linear Polymers

• Video: Building Linear Polymers
• Tutorial: Building Linear Polymers Tutorials
• Video: Introduction to MD and Analysis
• Tutorial: MD Analysis Tutorial
• End of Module Exercises

Module 4 - Building Crosslink Polymers

• Video: Introduction to Building Crosslink Polymers
• Tutorial: Building Crosslink Polymers Tutorial
• End of Module Exercises

Module 5 - Executing Polymer Property Simulations

• Video: Setting up Calculations for Polymers
• Tutorial: Polymer Property Prediction Tutorial
• End of Module Assignment

Module 6 - Additional Polymer Properties

• Video: Loading a Polymer System with a Penetrant
• Video: Measuring Diffusion
• End of Module Exercises

Module 7 - Final Case Study

• End of Course Assignment

For additional information about the course, please email online-learning@schrodinger.com.

Course Requirements

Access to a computer with a high-speed internet connection (8 Mbps or better). We also recommend using a mouse, but this is not required.

Prerequisites

Schrödinger’s online course does not require any books, access to specific journals (though many references are included for those who do have journal access), or access to Schrödinger software. Participants should be comfortable with common organic chemistry terms, have some familiarity with the polymer usage, be able to work on a computer with reliable high-speed internet, and have a working knowledge of polymer chemistry. Participants who are not familiar with polymer chemistry should go through this OpenLearn free course on Introduction to Polymers.

In order to remain compliant with the Electronic Code of Federal Regulations (eCFR), Schrödinger is not allowed to grant software access to people geographically located in countries subject to U.S. sanctions.

Frequently Asked Questions

Will material still be available after a course ends?

While access to the software will end when the course closes, some of the material within the course (slides, papers, and tutorials) are available for download so that you can refer back to it after the course. Other materials, such as videos and quizzes that you complete during the course session, will only be available within the course platform but still accessible after the course closes. Access to the software platforms will only be available for the duration of the course.

Do I need access to the software to be able to do the course? Do I have to purchase the software separately?

For the duration of the course, you will have access to a web-based version of Maestro as well as LiveDesign. You do not have to separately purchase access to these things. While access to the software will end when the course closes, some of the material within the course (slides, papers, and tutorials) are available for download so that you can refer back to it after the course. Other materials, such as videos, quizzes, and access to the software, will only be available for the duration of the course. Please note that Schrödinger software is only to be used for course-related purposes.

Do I need to know how to use Maestro/LiveDesign to be able to take this course?

No. The modules within the course will familiarize you with both interfaces and teach you how to perform tasks and execute workflows within them.

Does this course teach you how to use the software or about design principles?

Both. As this has been designed with a person who is new to molecular modeling and drug discovery in mind, the course begins with an introduction to the drug discovery pipeline and how molecular modeling fits into it. The initial modules will teach the participant how to use the software interface and perform calculations. The middle modules will look at an example system for drug discovery highlighting important decisions to make during various stages of drug design research. The final module will be a case study where participants will apply all the concepts they have learned to design and assess new compounds for a drug target.

How long do courses run? How long do I have to do the course? Do I have to complete the course by a certain time?

Schrödinger’s online course is completely asynchronous, meaning you can work at your own pace and whenever suits your schedule during a course session. Course sessions are 5 weeks in length, with all course content being available during that time. In order to be considered for a certificate and LinkedIn badge, you must complete all required elements of the course (quizzes, assignments, and the final case study) while the course is in session.