| 摘要 |
<p>The invention generally relates to computational analysis and modelling of molecular structures and intermolecular interactions. More particularly, the invention concerns methods for determining the conformation of molecules including biomolecules, and methods for determining the molecular structure of complexes comprising such molecules. The invention may generally involve a reiterative communication between a docking and side-chain packing simulation on the one hand and a molecular dynamics (MD) simulation on the other hand. This allows to analyse backbone conformation changes that may arise due to intermolecular interactions upon the formation of a complex, yielding information more representative of the actual conformational events in and/or state of the complex. The invention may be used inter alia for analysing and modelling the structure of proteins, protein-protein and protein-ligand interactions, and for protein and ligand design and engineering.</p> |
