Binding affinity prediction of protein-ligand complexes has attracted widespread interest. In this study, a self-adaptive steered molecular dynamics (SMD) method is proposed to reveal the binding affinity of protein-ligand complexes. The SMD method is executed through adjusting pulling direction to find an optimum trajectory of ligand dissociation, which is realized by minimizing the stretching...

Mechanical responses of elastic proteins are crucial for their biological function and nanotechnological use. Loading direction has been identified as one key determinant for the mechanical responses of proteins. However, it is not clear how a change in pulling direction changes the mechanical unfolding mechanism of the protein. Here, we combine protein engineering, single-molecule force spectr...

Little is known about mechanics underlying the interaction among platelets during activation and aggregation. Although the strength of a blood thrombus has likely major biological importance, no previous study has measured directly the adhesion forces of single platelet-platelet interaction at different activation states. Here, we filled this void first, by minimizing surface mediated platelet-...

The study diagnosed engineering properties on varying moisture content of sunflower seed and kernel from 7.6 to 25% (wet basis). On increasing moisture, dimensional values increased for both seed and kernel. Bulk density, true density and porosity were found higher for kernel as compared to seed at each moisture content. On increasing the moisture content from 7.6 to 25%, true density, porosity...

The interaction of the a5b1 integrin and its ligand, fibronectin (FN), plays a crucial role in the adhesion of cells to the extracellular matrix. An important intrinsic property of the a5b1/FN interaction is the dynamic response of the complex to a pulling force. We have carried out atomic force microscopy measurements of the interaction between a5b1 and a fibronectin fragment derived from the ...

Cytoskeletal filaments often interact laterally through cross-linking proteins, contributing to passive cellular viscoelasticity and, perhaps surprisingly, active force generation. We present a theory, based on the formation and rupture of cross-linker bonds, that relates molecular properties of those interactions to the macroscale mechanics of filament bundles. Computing the force-velocity rel...

Recent advances in molecular force measurements have resulted in the quantification of the nanomechanical properties of single molecular bonds, and elucidated novel relationships between molecular architecture and biomolecular adhesion. The measured forces to rupture single intermolecular bonds revealed novel and unexpected ways that proteins respond to mechanical force. Measurement of the magn...

Experiments in which two specifically interacting protein molecules are dissociated by external force have yielded new insights into mechanisms involved in cell adhesion, leukocyte rolling, regulation of integrin activity, antigen-antibody interactions and other protein-mediated reactions contingent upon molecular recognition. Another important aspect of force-induced protein-protein unbinding ...

The rupture forces and adhesion frequencies of single recognition complexes between an affinity selected peptide/MHC complex and a TCR at a murine hybridoma surface were measured using Atomic Force Microscopy. When the CD8 coreceptor is absent, the adhesion frequency depends on the nature of the peptide but the rupture force does not. When CD8 is present, no effect of the nature of the peptide ...

Bacterial biofilms can generate micro-heterogeneity in terms of surface structures. However, little is known about the associated changes in the physics of cell-cell interaction and its impact on the architecture of biofilms. In this study, we used the type IV pilus of Neisseria gonorrhoeae to test whether variation of surface structures induces cell-sorting. We show that the rupture forces bet...