Pharmaceutical formulations
Molecular and periodic quantum mechanics, all- atom molecular dynamics, and coarse-grained approaches for studying active pharmaceutical ingredients and their formulations
Details
Modules
6
Duration
6 weeks / ~25 hours to complete
Level
Introductory
Cost
$545 for non-student users
$140 for student / post-doc
Course Timeframe
When registering for the course, you will be able to choose your preferred start and end date. Within those dates, you will have asynchronous access to the course to work on your preferred schedule
Overview
Computational molecular modeling tools have proven effective in materials science research and development. Chemists, physicists and engineers working in materials science will increasingly encounter molecular modeling throughout their careers, making it critical to have a foundational understanding of the cutting edge tools and methods. These courses are ideal for those who wish to develop professionally and expand their CV by earning certification and a badge.
These computational chemistry courses offer an effective and efficient approach to learn practical computational chemistry for materials science:
- Work hands-on with Schrödinger’s industry-leading Materials Science Maestro software
- Jump start your research program by learning methods that can be directly applied to ongoing projects
- Learn topics ranging from density functional theory (DFT) to molecular dynamics to machine learning for materials design
- Perform a completely independent case study to demonstrate mastery of the course content
- Benefit from review and feedback from Schrödinger Education Team experts for course assignments and course-related queries
- Work on the course materials on your own schedule whenever convenient for you
This course comes with access to a web-based version of Schrödinger software with the necessary licenses and compute resources for the course:
Requirements
- A computer with reliable high speed internet access (8 Mbps or better)
- A mouse and/or external monitor (recommended but not required)
- Working knowledge of general chemistry
Certification
- A certificate signed by the Schrödinger course lead
- A badge that can be posted to social media, such as LinkedIn
What you will learn
MS Maestro interface
Learn how to use an industry-leading interface for materials science modeling. No coding or scripting required to run modeling workflows
Molecular and periodic quantum mechanics
Learn to apply molecular and periodic density functional theory (DFT) for automated property prediction for amorphous and crystalline active pharmaceutical ingredients
Molecular dynamics
Learn to leverage all-atom MD simulations for simulating properties of complete formulations including miscibility and hygroscopicity
Coarse-grained modeling
Access larger length scale and longer time scales by employing coarse-grained methods to study formulations
Modules
Module 1
2 Hours
Introduction to materials modeling
Video
Introduction to materials modeling & this online course
Video tutorial
Introduction to materials science (MS) Maestro
Video
Modeling for pharmaceutical formulations
Honor code agreement and checkpoint
Module 2
6 hours + Comp Time
Molecular & periodic quantum mechanics
Video
Introduction to quantum mechanics (mQM & pQM)
Tutorials
- Quantum mechanical workflows and properties
- API degradation
- pKa predictions
- Spectroscopy (molecular)
- Building and Manipulating Crystals
- Properties of Bulk Molecular Crystals
- Spectroscopy (solid-state)
End of Module Checkpoint
Module 3
5 Hours + Compute Time
All-atom molecular dynamics
Video
Introduction to molecular dynamics (MD)
Tutorials
- Disordered system building and MD multistage workflows
- Molecular dynamics simulations for API (active pharmaceutical ingredient) Miscibility
- Glass transition temperature and hygroscopicity for APIs
- Hygroscopicity
- Crystal morphology
End of module checkpoint
Module 4
5 Hours + Compute Time
Coarse-grained simulation
Video
Introduction to coarse-graining (CG)
Tutorials
- Ibuprofen cyclodextrin inclusion complexes with the martini coarse-grained force field
- Ibuprofen copovidone drug excipient model with dissipative particle dynamics (DPD)
End of module checkpoint
Module 5
2 Hours + Compute Time
Machine learning
Video
Introduction to machine learning (ML)
Tutorials
- Machine learning for materials science
- Machine learning for formulations
End of module checkpoint
Module 6
2 Hours + Compute Time
Guided case study
Tutorials
- Nanoemulsions with automated DPD parameterization
- Building pH dependent systems of Diclofenac
End of module checkpoint
Module 7
4 Hours + Compute Time
Independent case study
Assignment
API Property Prediction
Course completion and certification
Self-paced video lessons on materials modeling
Videos on practical theory break down complex scientific concepts (e.g. Molecular Quantum Mechanics)
Access cloud-based computing resources to perform calculations yourself
Hands-on step-by-step tutorials (e.g. Pharmaceutical Formulations course, pKa prediction)
Hands-on modeling in the web-based graphical user interface (e.g. Polymeric Materials course, Diffusion tutorial)
Videos on practical theory break down complex scientific concepts (e.g. Molecular Dynamics)
On-demand video lessons on materials modeling
Access cloud-based computing resources to perform calculations yourself
Perform case studies with expert feedback (e.g. Organic Electronic Course, Independent Case Study)
Video on practical theory break down complex scientific concepts (e.g. Machine Learning for Chemistry)
Videos on practical theory break down complex scientific concepts (e.g. Periodic Quantum Mechanics)
Videos on practical theory break down complex scientific concepts (e.g. Coarse-Graining)
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Frequently asked questions
How much do the online courses cost?
Pricing varies by each course and by the participant type. For students wishing to take these courses, we offer a student price of $140 for introductory courses, $290 for the Materials Science bundle, and $825 for advanced courses. For commercial participants, the course price is $545 for introductory courses and $1365 for advanced courses and bundles.
When does the course start?
The courses run on sessions, which range from 3-6 week periods during which the course and access to software are available to participants. You can find the course session and start dates on each course page.
What time are the lectures?
Once the course session begins, all lectures are asynchronous and you can view the self-paced videos, tutorials, and assignments at your convenience.
How could I pay for this course?
Interested participants can pay for the course by completing their registration and using the credit card portal for an instant sign up. Please note that a credit card is required as we do not accept debit cards. Additionally, we can provide a purchase order upon request, please email online-learning@schrodinger.com if you are interested in this option. If you have any questions regarding how to pay for the course, please visit our funding options page.
How can I preview the course before registering?
Are there any scholarship opportunities available for students?
Schrödinger is committed to supporting students with limited resources. Schrödinger’s mission is to improve human health and quality of life by transforming the way therapeutics and materials are discovered. Schrödinger proudly supports the next generation of scientists. We have created a scholarship program that is open to full-time students or post-docs to students who can demonstrate financial need, and have a statement of support from the academic advisor. Please complete the application form if you qualify for our scholarship program!
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, quizzes, and access to the software, 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, Bioluminate, Materials Science Maestro and/or LiveDesign (depending on the course). You do not have to separately purchase access to any software. 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.
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