About: Strength and Character of Halogen Bonds in Protein-Ligand Complexes

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
Title	Strength and Character of Halogen Bonds in Protein-Ligand Complexes Strength and Character of Halogen Bonds in Protein-Ligand Complexes (en)
skos:prefLabel	Strength and Character of Halogen Bonds in Protein-Ligand Complexes Strength and Character of Halogen Bonds in Protein-Ligand Complexes (en)
skos:notation	RIV/61388963:_____/11:00367943!RIV12-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	10
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Hobza, Pavel Riley, Kevin Eugene
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	232590
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00367943
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	halogen bond; protein-ligand complexes; calculations (en)
http://linked.open.../riv/klicoveSlovo	halogen bond protein-ligand complexes calculations
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[B3157E625266]
http://linked.open...i/riv/nazevZdroje	Crystal Growth & Design
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	11
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Riley, Kevin Eugene
http://linked.open...ain/vavai/riv/wos	000295488200006
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Modulation of signalling and regulatory pathways in normal and cancer cells
issn	1528-7483
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/cg200882f
is http://linked.open...avai/riv/vysledek of	Strength and Character of Halogen Bonds in Protein-Ligand Complexes Strength and Character of Halogen Bonds in Protein-Ligand Complexes

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