Solvated docking: introducing water into the modelling of biomolecular complexes.

@article{citeulike:812673, abstract = {MOTIVATION: Interfacial water, which plays an important role in mediating biomolecular interactions, has been neglected in the modelling of biomolecular complexes. METHODS: We present a solvated docking approach that explicitly accounts for the presence of water in protein-protein complexes. Our solvated docking protocol is based on the concept of the first encounter complex in which a water layer is present in-between the molecules. It mimics the pathway from this initial complex towards the final assembly in which most waters have been expelled from the interface. Docking is performed from solvated biomolecules and waters are removed in a biased Monte Carlo procedure based on water-mediated contact propensities obtained from an analysis of high-resolution crystal structures. RESULTS: We demonstrate the feasibility of this approach for protein-protein complexes representing both "wet" and "dry" interfaces. Solvated docking leads to improvements both in quality and scoring. Water molecules are recovered that closely match the ones in the crystal structures.}, address = {Bijvoet Center for Biomolecular Research, Science Faculty, Utrecht University, 3584CH, Utrecht, The Netherlands.}, author = {van Dijk, Aalt D J D. and Bonvin, Alexandre M J J M. }, citeulike-article-id = {812673}, doi = {http://dx.doi.org/10.1093/bioinformatics/btl395}, issn = {1460-2059}, journal = {Bioinformatics}, month = {August}, posted-at = {2008-08-12 14:53:05}, priority = {0}, title = {Solvated docking: introducing water into the modelling of biomolecular complexes.}, url = {http://dx.doi.org/10.1093/bioinformatics/btl395}, year = {2006} }

TY - JOUR ID - citeulike:812673 L3 - citeulike-article-id:812673 N2 - MOTIVATION: Interfacial water, which plays an important role in mediating biomolecular interactions, has been neglected in the modelling of biomolecular complexes. METHODS: We present a solvated docking approach that explicitly accounts for the presence of water in protein-protein complexes. Our solvated docking protocol is based on the concept of the first encounter complex in which a water layer is present in-between the molecules. It mimics the pathway from this initial complex towards the final assembly in which most waters have been expelled from the interface. Docking is performed from solvated biomolecules and waters are removed in a biased Monte Carlo procedure based on water-mediated contact propensities obtained from an analysis of high-resolution crystal structures. RESULTS: We demonstrate the feasibility of this approach for protein-protein complexes representing both "wet" and "dry" interfaces. Solvated docking leads to improvements both in quality and scoring. Water molecules are recovered that closely match the ones in the crystal structures. JF - Bioinformatics SN - 1460-2059 AD - Bijvoet Center for Biomolecular Research, Science Faculty, Utrecht University, 3584CH, Utrecht, The Netherlands. TI - Solvated docking: introducing water into the modelling of biomolecular complexes. AU - van Dijk, Aalt D J AU - Bonvin, Alexandre M J J PY - 2006/08/09/ UR - http://dx.doi.org/10.1093/bioinformatics/btl395 ER -