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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."
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 adjacent to the protein?
In molecular biology, an interactome is the whole set of molecular interactions in a particular cell.The term specifically refers to physical interactions among molecules (such as those among proteins, also known as protein–protein interactions, PPIs; or between small molecules and proteins [1]) but can also describe sets of indirect interactions among genes (genetic interactions).
Protein–protein docking, the prediction of protein–protein interactions based only on the three-dimensional protein structures from X-ray diffraction of protein crystals might not be satisfactory. [44] [45] Network analysis includes the analysis of interaction networks using methods of graph theory or statistical methods.
The protein protein interactions are displayed in a signed network that describes what type of interactions that are taking place [74] Protein–protein interactions often result in one of the interacting proteins either being 'activated' or 'repressed'. Such effects can be indicated in a PPI network by "signs" (e.g. "activation" or "inhibition").
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 ...
Critical Assessment of PRediction of Interactions (CAPRI) is a community-wide experiment in modelling the molecular structure of protein complexes, otherwise known as protein–protein docking. The CAPRI [ 1 ] is an ongoing series of events in which researchers throughout the community attempt to dock the same proteins, as provided by the ...
Protein–protein complexes are the most commonly attempted targets of such modelling, followed by protein–nucleic acid complexes. [1] The ultimate goal of docking is the prediction of the three-dimensional structure of the macromolecular complex of interest as it would occur in a living organism.