Molecular Modeling: Geometry Optimization, Vibration Analyses & More

In summary, the conversation is about finding online resources for molecular modeling, specifically for performing tasks such as geometry optimization, vibrational analysis, and calculating Raman spectra. The person is also looking for resources on the theory behind various methods used in molecular modeling. They also mention two smaller requests for resources on Raman active modes of hydrocarbons and understanding the theory behind DFT. The person is new to Raman Spectroscopy and is looking for holistic resources such as textbooks or video series to get started in the field.
  • #1
ModestyKing
142
17
Hi there!
Is there an online, hopefully free resource (preferably textbook) that details the process of molecular modeling? Specifically, computationally performing geometry optimizations, vibrational analyses, calculating Raman spectra, detailing the theory behind Hartree-Fock, DFT, post-HF methods, etc? I borrowed "Introduction to Molecular Modeling" by Jan Jensen from a postdoc here (excellent book, looking for something like that), but couldn't keep it forever, and I'd like to have an online resource anyway, easy access.

Two other smaller requests: A resource detailing the Raman active modes of hydrocarbons (polycyclic aromatic molecules, chain molecules, and others like stearic acid) would be great, as well as a resource that puts the theory behind DFT in simple terms (I haven't taken QM yet but I really should understand what I'm doing research on xD)

Thanks!
 
  • #3
I can try!
I'm new to Raman Spectroscopy. I'm doing research into PAHs (polycyclic aromatic hydrocarbons), using computational software/methods. I'm new to the field, and not knowledgeable enough to read the papers around. Are there resources I can find to get started in a holistic way? Textbook, video series, etc.
 

1. What is molecular modeling?

Molecular modeling is a scientific technique used to study the structure, properties, and behavior of molecules. It involves using computer simulations and mathematical models to represent and analyze the behavior of molecules.

2. What is geometry optimization in molecular modeling?

Geometry optimization, also known as energy minimization, is a process in molecular modeling that involves finding the most stable and energetically favorable arrangement of atoms in a molecule. This is done by adjusting the positions of the atoms in a molecule to minimize the overall energy of the system.

3. How is molecular modeling used in drug discovery?

Molecular modeling is an important tool in drug discovery as it allows scientists to predict the interactions between a potential drug molecule and its target protein. This can help in identifying and designing more effective and specific drugs.

4. What is vibration analysis in molecular modeling?

Vibration analysis is a technique used in molecular modeling to study the movement and energy levels of atoms and molecules. It involves calculating the vibrational frequencies of bonds between atoms, which can provide information about the stability and reactivity of a molecule.

5. What are the benefits of using molecular modeling in research?

Molecular modeling can save time and resources by reducing the need for physical experiments. It also allows for the visualization and analysis of molecules at a level that is not possible with traditional laboratory techniques. Additionally, it can aid in the design of new materials and drugs, as well as provide insights into the behavior of complex systems.

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