Molecular Modeling in Materials Science, Drug Design, and Small Molecule Analysis
Main contact

Timeline
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February 26, 2024Experience start
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February 28, 2024Project Scope Meeting
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April 25, 2024Experience end
Timeline
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February 26, 2024Experience start
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February 28, 2024Project Scope Meeting
Project scope meeting
-
April 25, 2024Experience end
Experience scope
Categories
Chemical engineering Biotechnology Scientific researchSkills
molecular modeling computational chemistryBring on advanced chemistry learners from Albion College to be your virtual interns, in a project-based experience as they are introduced to topics in quantum chemistry, molecular modeling, and molecular dynamics. Learners will work on one or more projects of your choosing over the internship period, connecting with you via virtual communication tools, as needed.
The students are enrolled in a course that delves into the microscopic and molecular foundations of chemistry, exploring topics such as molecular mechanics and quantum mechanics techniques which are used to predict the structures, energies, and fundamental properties of atoms and molecules. Learners will gain experience in ab initio quantum mechanics methods (Hartree-Fock, Moeller-Plesset/Configuration Interaction, and density functional theory (DFT) ), semi-empirical methods (MNDO, PM3, ZINDO), and molecular mechanics which can be used to perform molecular geometry optimizations, determine molecular orbitals and energies, and can be used to calculate molecular, thermodynamic, and spectroscopic properties. These methods involve building and visualizing molecules in three dimensions (3D) and performing calculations on molecules containing atoms ranging from two to hundreds.
Learners will also be introduced to the fundamentals of molecular dynamics calculations and simulations which can be used to predict atomic trajectories for complex systems.
Learners
Deliverables are negotiable, and will seek to align the needs of the learners and the organization.
Some final project deliverables might include:
- A 10-15 minute presentation on key findings and recommendations
- A detailed report including their research, analysis, insights and recommendations
Project timeline
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February 26, 2024Experience start
-
February 28, 2024Project Scope Meeting
-
April 25, 2024Experience end
Timeline
-
February 26, 2024Experience start
-
February 28, 2024Project Scope Meeting
Project scope meeting
-
April 25, 2024Experience end
Project Examples
Requirements
Projects will be developed collaboratively and can be in the fields of computational chemistry, drug design, computational biology or materials science.
Examples of projects include:
- Energetically Stable Molecular Configurations: Computation of energetically minimum configurations to predict suitable molecular candidates for favorable interactions in specific ways with other molecules.
- Electronic Structure, MO Energies, and Band Gaps: Analyze calculated energies and electronic structures to explore correlations between chemical structures and properties in order to make informed decisions in preparing new materials and catalysts.
- Large molecule biomolecule or polymer structure and dynamics: Gain insights into microscopic molecule motion by simulating complex atomic movements in molecular systems.
- Prediction of Spectroscopic Properties: Minimized molecular structures and computed molecular orbitals are used to determine vibrational frequencies and predicted NMR, IR, UV/Vis, and CD spectra.
Projects would ideally illustrate the real-world application of concepts in molecular theory and quantum chemistry and demonstrate the impact of theoretical modeling in advancing our understanding of the connection between microscopic and macroscopic molecular properties.
Additional company criteria
Companies must answer the following questions to submit a match request to this experience:
Main contact

Timeline
-
February 26, 2024Experience start
-
February 28, 2024Project Scope Meeting
-
April 25, 2024Experience end
Timeline
-
February 26, 2024Experience start
-
February 28, 2024Project Scope Meeting
Project scope meeting
-
April 25, 2024Experience end