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The simulations done my PIMD can broadly characterize the biomolecular systems, covering the entire structure and organization of the membrane, including the permeability, protein-lipid interactions, along with "lipid-drug interactions, protein–ligand interactions, and protein structure and dynamics."
Constituent amino-acids can be analyzed to predict secondary, tertiary and quaternary protein structure. This list of protein structure prediction software summarizes notable used software tools in protein structure prediction, including homology modeling, protein threading, ab initio methods, secondary structure prediction, and transmembrane helix and signal peptide prediction.
Protein–lipid interaction is the influence of membrane proteins on the lipid physical state or vice versa. The questions which are relevant to understanding of the structure and function of the membrane are: 1) Do intrinsic membrane proteins bind tightly to lipids (see annular lipid shell ), and what is the nature of the layer of lipids ...
This list of protein subcellular localisation prediction tools includes software, databases, and web services that are used for protein subcellular localization prediction. Some tools are included that are commonly used to infer location through predicted structural properties, such as signal peptide or transmembrane helices , and these tools ...
For protein-protein interactions, or protein-DNA interactions FoldX calculates ∆∆G of interaction : ∆∆G ab = ∆G ab - (∆G a + ∆G b) + ∆G kon + ∆S sc. ∆G kon reflects the effect of electrostatic interactions on the k on. ∆S sc is the loss of translational and rotational entropy upon making the complex.
Structure based prediction of fribrillation propoensities, using crystal strucutrue of the fibril forming peptide NNQQNY from the sup 35 prion protein of Saccharomyces cerevisiae. sequence - Amyloidogenic regions and, energy and beta-sheet conformation STITCHER [24] 2012 Web Server - Stitcher (currently offline) Secondary structure-related ...
Most of the algorithms for active site detection are based on geometric modeling or energetic features based calculation. The role of protein pockets. The shape and properties of the protein surface determine what interactions are possible with ligands and other macromolecules. Pockets are an important yet ambiguous feature of this surface.
Protein–protein interaction prediction is a field combining bioinformatics and structural biology in an attempt to identify and catalog physical interactions between pairs or groups of proteins. Understanding protein–protein interactions is important for the investigation of intracellular signaling pathways, modelling of protein complex ...