IFIE Diagram 7MGYK
format : | resolution :
Drawing Options
IFIE/PIEDA Component | |
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Base Fragments | |
Surrounding Fragments |
DNA/RNA Base Pairs | |
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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 | |
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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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