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

Chem 340
Closed
Main contact
Albion College
Albion, Michigan, United States
He / Him
Professor
(1)
2
Timeline
  • February 26, 2024
    Experience start
  • February 28, 2024
    Project Scope Meeting
  • April 25, 2024
    Experience end
Experience
1/1 project matches
Dates set by experience
Preferred companies
Anywhere
Any company type
Cosmetics & beauty, Energy, Food & beverage, Liquor, wine & spirits, Science

Experience scope

Categories
Chemical engineering Biotechnology Scientific research
Skills
molecular modeling computational chemistry
Learner goals and capabilities

Bring 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

Learners
Undergraduate
Any level
10 learners
Project
20 hours per learner
Educators assign learners to projects
Teams of 3
Expected outcomes and deliverables

Deliverables are negotiable, and will seek to align the needs of the learners and the organization. 


Some final project deliverables might include: 

  1. A 10-15 minute presentation on key findings and recommendations
  2. A detailed report including their research, analysis, insights and recommendations
Project timeline
  • February 26, 2024
    Experience start
  • February 28, 2024
    Project Scope Meeting
  • April 25, 2024
    Experience 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:

  • Q1 - Checkbox
     *
  • Q2 - Checkbox
     *
  • Q3 - Checkbox
     *
  • Q4 - Checkbox
     *
  • Q5 - Text short
    How is your project relevant to the experience?  *