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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F11%3A00367943%21RIV12-AV0-61388963
rdf:type
n10:Vysledek skos:Concept
dcterms:description
In this study we investigate the strength and character of eight halogen bonding interactions from six protein-ligand complexes. The halogen bonding complexes investigated here were selected because of their favorable halogen bond characteristics. Interaction energies of model systems derived from protein_ligand complexes are computed at the MP2/aug-cc-pVDZ level of theory, and the relative contributions of electrostatics and dispersion are estimated by computing ÄE(HF)/ÄE(MP2) ratios. The relationship between these ratios and DFT-SAPT Eelec/Edisp results is calibrated using smaller model systems in order to gain a qualitative understanding of the relative roles that electrostatics and dispersion play in these halogen bonds. In this study we investigate the strength and character of eight halogen bonding interactions from six protein-ligand complexes. The halogen bonding complexes investigated here were selected because of their favorable halogen bond characteristics. Interaction energies of model systems derived from protein_ligand complexes are computed at the MP2/aug-cc-pVDZ level of theory, and the relative contributions of electrostatics and dispersion are estimated by computing ÄE(HF)/ÄE(MP2) ratios. The relationship between these ratios and DFT-SAPT Eelec/Edisp results is calibrated using smaller model systems in order to gain a qualitative understanding of the relative roles that electrostatics and dispersion play in these halogen bonds.
dcterms:title
Strength and Character of Halogen Bonds in Protein-Ligand Complexes Strength and Character of Halogen Bonds in Protein-Ligand Complexes
skos:prefLabel
Strength and Character of Halogen Bonds in Protein-Ligand Complexes Strength and Character of Halogen Bonds in Protein-Ligand Complexes
skos:notation
RIV/61388963:_____/11:00367943!RIV12-AV0-61388963
n10:predkladatel
n14:ico%3A61388963
n3:aktivita
n19:Z n19:P
n3:aktivity
P(ED2.1.00/03.0058), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
n3:cisloPeriodika
10
n3:dodaniDat
n13:2012
n3:domaciTvurceVysledku
Riley, Kevin Eugene n16:2932016
n3:druhVysledku
n9:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n20:predkladatel
n3:idSjednocenehoVysledku
232590
n3:idVysledku
RIV/61388963:_____/11:00367943
n3:jazykVysledku
n7:eng
n3:klicovaSlova
halogen bond; protein-ligand complexes; calculations
n3:klicoveSlovo
n4:protein-ligand%20complexes n4:halogen%20bond n4:calculations
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[B3157E625266]
n3:nazevZdroje
Crystal Growth & Design
n3:obor
n6:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n12:ED2.1.00%2F03.0058 n12:LC512
n3:rokUplatneniVysledku
n13:2011
n3:svazekPeriodika
11
n3:tvurceVysledku
Hobza, Pavel Riley, Kevin Eugene
n3:wos
000295488200006
n3:zamer
n15:MSM6198959216 n15:AV0Z40550506
s:issn
1528-7483
s:numberOfPages
7
n17:doi
10.1021/cg200882f