Sökning: "ligand binding"

Visar resultat 21 - 25 av 564 avhandlingar innehållade orden ligand binding.

1. 21. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

   Författare :Martin Olsson; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Computer-aided drug design; protein–ligand binding; molecular dynamics; free-energy perturbation; QM MM; convergence;

   Sammanfattning : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. LÄS MER

3. 22. Computational prediction of receptor-ligand binding affinity in drug discovery

   Författare :John Marelius; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

   Sammanfattning : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. LÄS MER

4. 23. Protein engineering to explore and improve affinity ligands

   Författare :Martin Linhult; KTH; []
   Nyckelord :binding; affinity; human serum albumin HSA ; albumin-binding domain ABD ; affinity chromatography; deamidation; protein A; stabilization; Z-domain; capacity; protein G; cleaning-in-place CIP ; protein engineering; C2 receptor;

   Sammanfattning : In order to produce predictable and robust systems forprotein purification and detection, well characterized, small,folded domains descending from bacterial receptors have beenused. These bacterial receptors, staphylococcal protein A (SPA)and streptococcal protein G (SPG), possess high affinity to IgGand / or HSA. LÄS MER

5. 24. Galectin binding proteins in serum and bronchoalveolar lavage -in healthy and pathological conditions

   Författare :Cecilia Cederfur; immunologi och glykobiologi - MIG Avdelningen för mikrobiologi; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; cancer; glycoprotein; asthma; bronchoalveolar lavage; galectin binding protein; galectin ligand; galectin; serum;

   Sammanfattning : Galectins are carbohydrate binding proteins, implicated in conditions of both inflammation and cancer. Connections between chronic inflammation and cancer are proposed by the increased remodelling and proliferation that occurs, leading to enhanced survival and proliferation of malignant cells. LÄS MER

7. 25. Theoretical Studies of Protein-Ligand Interactions

   Författare :Kuang Guanglin; Tu Yaoquan; Bulone Vincent; David van der Spoel; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Binding free energy; molecular dynamics; molecular docking; metadynamics; nicotinic receptor; amyloid fibril; PH domain; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Sammanfattning : The protein-ligand interaction is an important issue in rational drug design and protein function research. This thesis focuses on the study of protein-ligand interactions using various molecular modeling methods, which are used in combination to predict the binding modes and calculate the binding free energies of several important protein-ligand systems, as summarized below. LÄS MER