FMODB: The database of quantum mechanical data based on the FMO method
Last updated: 2024-07-23
All entries: 37450
Number of unique PDB entries: 7783
IFIE Diagram N965Q
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| IFIE/PIEDA Component | |
|---|---|
| Base Fragments | |
| Surrounding Fragments |
| DNA/RNA Base Pairs | |
|---|---|
| Arrow Color | |
| Additional Arrow | |
| Figure Title | |
| Layout | |
| Node Label Format | |
| Node Label | |
| Target Fragments Color | (color name) |
IFIE and PIEDA of Base fragments with surrounding fragments
| Target fragments of PIEDA/IFIE | |
|---|---|
| Distance from base fragment(s) [Å] | Dist |
| Interaction energy by IFIE and PIEDA [kcal/mol] |
| Total | >
| ES | >
| EX | > | CT+mix | > | DI(MP2) |> |
| frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge[e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. |
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