Paper Citing NAMD - Abstract
Qin, Zhao; Buehler, Markus
Molecular mechanics of dihydroxyphenylalanine at a silica interface
APPLIED PHYSICS LETTERS, 101 Art. No. 083702, AUG 20 2012
L-3,4-dihydroxyphenylalanine (DOPA) is an amazing biological glue secreted by marine mussels. Through enhanced sampling molecular dynamics, here we demonstrate that proteins with DOPA residues have a strong affinity to a silica surface with an interfacial strength of several hundreds of thousand N/cm(2). The mechanism of such strong adhesion is a pair of hydrogen bonds that forms between DOPA and the substrate, enabling enhanced cooperativity as the DOPA residue lays flat on top the surface. Our predicted adhesion force (743 pN) agrees well with experimental measurements (847 +/- 157 pN), including the orientation of the DOPA residue on the surface. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4747214]
