Search Results - "Klebe, G."

PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations by Dolinsky, Todd J, Czodrowski, Paul, Li, Hui, Nielsen, Jens E, Jensen, Jan H, Klebe, Gerhard, Baker, Nathan A

“…Real-world observable physical and chemical characteristics are increasingly being calculated from the 3D structures of biomolecules. Methods for calculating…”
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Impact of Ligand and Protein Desolvation on Ligand Binding to the S1 Pocket of Thrombin by Biela, A., Khayat, M., Tan, H., Kong, J., Heine, A., Hangauer, D., Klebe, G.

“…In the present study, we investigate the impact of a tightly bound water molecule on ligand binding in the S1 pocket of thrombin. The S1 pocket contains a…”
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Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S₁'-pocket of thermolysin by Englert, L, Biela, A, Zayed, M, Heine, A, Hangauer, D, Klebe, G

“…Prerequisite for the design of tight binding protein inhibitors and prediction of their properties is an in-depth understanding of the structural and…”
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Statistical potentials and scoring functions applied to protein–ligand binding by Gohlke, Holger, Klebe, Gerhard

“…In virtual screening, small-molecule ligands are docked into protein binding sites and their binding affinity is predicted. Knowledge-based, regression-based…”
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Cooperative effects in hydrogen-bonding of protein secondary structure elements: A systematic analysis of crystal data using Secbase by Koch, O., Bocola, M., Klebe, G.

“…A systematic analysis of the hydrogen‐bonding geometry in helices and β sheets has been performed. The distances and angles between the backbone carbonyl O and…”
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Increased Serum IGF-I During Pregnancy Is Associated With Progression of Diabetic Retinopathy by LAUSZUS, Finn F, KLEBE, Joachim G, BEK, Toke, FLYVBJERG, Allan

“…Increased Serum IGF-I During Pregnancy Is Associated With Progression of Diabetic Retinopathy Finn F. Lauszus 1 , Joachim G. Klebe 1 , Toke Bek 2 and Allan…”
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Strategies for the design of inhibitors of aldose reductase, an enzyme showing pronounced induced-fit adaptations by Klebe, G, Krämer, O, Sotriffer, C

“…Aldose reductase is involved in the polyol pathway, catalyzing the reduction of glucose to sorbitol. However, due to pronounced binding site adaptations, the…”
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Virtual ligand screening: strategies, perspectives and limitations by Klebe, Gerhard

“…In contrast to high-throughput screening, in virtual ligand screening (VS), compounds are selected using computer programs to predict their binding to a target…”
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LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations by Czodrowski, P, Søndergaard, CR, Dohm, S, Klebe, G, Nielsen, JE

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Phosphorylated insulin-like growth factor binding protein 1 is increased in pregnant diabetic subjects by GIBSON, J. M, WESTWOOD, M, LAUSZUS, F. F, KLEBE, J. G, FLYVBJERG, A, WHITE, A

“…Phosphorylated insulin-like growth factor binding protein 1 is increased in pregnant diabetic subjects. J M Gibson , M Westwood , F F Lauszus , J G Klebe , A…”
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Improving macromolecular electrostatics calculations by Nielsen, J. E., Andersen, K. V., Honig, B., Hooft, R. W. W., Klebe, G., Vriend, G., Wade, R. C.

“…Electrostatic interactions play a key role in many aspects of protein engineering. Consequently, much effort has been put into the design of software for…”
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Macrosomia Associated With Maternal Serum Insulin-Like Growth Factor-I and -II in Diabetic Pregnancy by LAUSZUS, FINN F., KLEBE, JOACHIM G., FLYVBJERG, ALLAN

“…OBJECTIVETo determine the possible relation between maternal serum insulin-like growth factor I and II (IGF-I and IGF-II) in women with insulin-dependent…”
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Diabetic retinopathy in pregnancy during tight metabolic control by Lauszus, F, Klebe, J G, Bek, T

“…The relation between retinopathy and the parameters: 24-h blood pressure, glucose control, albuminuria, and outcome of pregnancy was studied before, during,…”
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Structural and energetic determinants for enantiopreferences in kinetic resolution of lipases by Bocola, M., Stubbs, M.T., Sotriffer, C., Hauer, B., Friedrich, T., Dittrich, K., Klebe, G.

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Preterm delivery in normoalbuminuric, diabetic women without preeclampsia: The role of metabolic control by Lauszus, Finn F., Fuglsang, Jens, Flyvbjerg, Allan, Klebe, Joachim G.

“…The aim of this study was to examine the importance of glycemic regulation on the risk of preterm delivery in women with normoalbuminuria and no preeclampsia…”
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Effect of a high monounsaturated fatty acid diet on blood pressure and glucose metabolism in women with gestational diabetes mellitus by LAUSZUS, F. F, RASMUSSEN, O. W, HENRIKSEN, J. E, KLEBE, J. G, JENSEN, L, LAUSZUS, K. S, HERMANSEN, K

“…The effect of a diet rich in monounsaturated fatty acids (MUFA) on blood pressure, glycemic control, lipids and insulin sensitivity was evaluated in women with…”
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Association of polymorphism of methylene-tetrahydro-folate-reductase with urinary albumin excretion rate in type 1 diabetes mellitus but not with preeclampsia, retinopathy, and preterm delivery by Lauszus, F F, Grøn, P L, Klebe, J G

“…The genetic setting is a potential risk factor for dysfunction of vascular endothelial cells. The prevalence of polymorphism in the…”
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Recent developments in structure-based drug design by KLEBE, G

“…Structure-based design has emerged as a new tool in medicinal chemistry. A prerequisite for this new approach is an understanding of the principles of…”
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Ambulatory blood pressure as predictor of preeclampsia in diabetic pregnancies with respect to urinary albumin excretion rate and glycemic regulation by Lauszus, F F, Rasmussen, O W, Lousen, T, Klebe, T M, Klebe, J G

“…Twenty-four-hour ambulatory blood pressure was evaluated as a predictor of preeclampsia in women with insulin-dependent diabetes mellitus with respect to…”
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Transport of peptidomimetic thrombin inhibitors with a 3-amidino-phenylalanine structure : Permeability and efflux mechanism in monolayers of a human intestinal cell line (Caco-2) by KAMM, Walter, HAUPTMANN, Jörg, BEHRENS, Isabel, STÜRZEBECHER, Jörg, DULLWEBER, Frank, GOHLKE, Holger, STUBBS, Milton, KLEBE, Gerhard, KISSEL, Thomas

“…Peptidomimetic thrombin inhibitors derived from Nalpha-(2-naphthylsulfonyl)-3-amidino-phenylalanine with different basic and acidic substituents were…”
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