Can Schrodinger's Equation predict steric clashes

In summary, Ben is a new member of the forum and holds a Med Degree, Engineering Degree, and Masters. He is wondering if Schrodinger's equation can predict and model the steric clashes of functional groups in multi domain proteins or enzymes. The response is that while it is possible in theory, it is not practical. Ben suggests using a series of Schrodinger's equations and the NASA super computer to calculate the probability distribution of steric hindrance in the "active sites" of proteins and enzymes.
  • #1
Ben Rodolico
4
0
Hi All:
My name is Ben, and l am new to the forum. Currently doing a Med Degree, but already have an Engineering Degree and Masters.
With all Schrodinger's equation is able to do, could it also predict and model the steric clashes of functional groups in multi domain proteins, or enzymes?
 
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  • #2
For all practical purposes no, although it would be possible in theory.
 
  • #3
What if, l construct a series of Schrodinger's equations, with the probability distribution when the two molecules are in steric hindrance at 1. I am currently looking at only the "active sites" of the proteins and enzymes. I will need the NASA super computer to do the calcs. :)
 

Related to Can Schrodinger's Equation predict steric clashes

1. Can Schrodinger's Equation accurately predict steric clashes?

Schrodinger's Equation is a fundamental equation in quantum mechanics that describes the behavior of particles at the atomic and subatomic level. While it can provide insights into the electronic structure of molecules, it is not specifically designed to predict steric clashes. Other computational methods, such as molecular docking and molecular dynamics simulations, may be more suitable for predicting steric clashes.

2. How does Schrodinger's Equation relate to steric clashes?

Schrodinger's Equation does not have a direct relationship with steric clashes. Steric clashes occur when bulky groups on molecules come into close proximity and experience repulsive forces. This phenomenon is better understood through classical mechanics and molecular modeling techniques.

3. Can Schrodinger's Equation be used to optimize molecular structures and avoid steric clashes?

Schrodinger's Equation alone cannot be used to optimize molecular structures and avoid steric clashes. However, it can be used in combination with other computational methods to study how changes in molecular structure affect the overall energy and stability of a molecule. This can provide insights into potential steric clashes and guide structural optimization.

4. Is Schrodinger's Equation applicable to all types of molecules?

Schrodinger's Equation is a general equation that can be applied to any quantum mechanical system, including molecules. However, its accuracy and applicability may vary depending on the complexity of the molecule and the level of approximation used in the calculations.

5. Can Schrodinger's Equation be used to predict steric clashes in proteins?

Schrodinger's Equation can provide information about the electronic structure and energetics of protein molecules, but it is not specifically designed to predict steric clashes. Other computational methods, such as molecular dynamics simulations, may be more suitable for studying steric clashes in proteins.

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