All Questions
3 questions
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How to obtain reliable ligand binding energy in QM manner?
I wish to compute the binding energy of the ligand to the known cavity of the receptor.
My idea was to:
Perform docking to the recognized binding site using AutoDock Vina
Export bound ligands and ...
- 149
0
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0
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215
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What is meaning of LAV2P basis set?
I am working on energy optimization of molecular structure using DFT with Schrödinger software and I found that job is running on LAV2P basis set. I want to know what is the meaning of this basis set ...
- 109
4
votes
1
answer
532
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Correlation energy in quantum chemistry
In density functional theory (DFT) there is classic Coulomb energy and non-classic correlation energy. But what is difference between them? In books these energies are explained very similarly. Both ...
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