Use LEFT and RIGHT arrow keys to navigate between flashcards;
Use UP and DOWN arrow keys to flip the card;
H to show hint;
A reads text to speech;
7 Cards in this Set
- Front
- Back
|
What is molecular modelling? |
Investigation of structures and molecular properties by using techniques of computational chemistry and graphic visualization. |
|
|
What is conformational isomerism? |
Non-identical spatial arrangement of the atoms in the molecule. It is the result of rotation through one or more single bonds. |
|
|
What are the planes defined in the torsion or dihedral angle? |
A-X-Y and X-Y-B of four a times linked in the A-X-Y-B |
|
|
What happens in conformational analysis of molecules? |
The bind rotation changes the dihedral angles and the corresponding steric energy due to spatial overlaying of non-linked atoms and rotation torsion barriers. |
|
|
How can correction of molecule distortions be achieved? |
Through molecular mechanics or quantum mechanisms |
|
|
What can you calculate by applying computational chemistry? |
Geometry optimizations Frequency calculations Transition structures Protein calculations |
|
|
What are the types of calculations used in computational chemistry? |
Molecular mechanics Quantum mechanics Molecular dynamics |
