Sökning: "binding affinities protein-ligand complexes"

Hittade 4 avhandlingar innehållade orden binding affinities protein-ligand complexes.

1. 1. Assessment of Computational Methods for Ligand Binding

   Författare :Paulius Mikulskis; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

   Sammanfattning : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. LÄS MER

3. 2. On the estimation of ligand binding affinities

   Författare :Samuel Genheden; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinities protein-ligand complexes; host-guest complexes; MM GBSA; MM PBSA; LIE; PDLD s-LRA; alchemical methods; sampling; solvation; drug design;

   Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER

4. 3. 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

5. 4. Exploring Ligand Binding in HIV-1 Protease and K+ Channels Using Computational Methods

   Författare :Fredrik Österberg; Johan Åqvist; Olle Edholm; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; hERG; KcsA; AutoDock; LIE; molecular dynamics; ion channels; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi;

   Sammanfattning : Understanding protein-ligand interactions is highly important in drug development. In the present work the objective is to comprehend the link between structure and function using molecular modelling. LÄS MER