Simulations of beta-hairpin folding confined to spherical pores using distributed computing.

We report the thermodynamics and kinetics of an off-lattice Go model beta-hairpin from Ig-binding protein confined to an inert spherical pore. Confinement enhances the stability of the hairpin due to the decrease in the entropy of the unfolded state. Compared with their values in the bulk, the rates of hairpin formation increase in the spherical pore. Surprisingly, the dependence of the rates on the pore radius, R(s), is nonmonotonic. The rates reach a maximum at R(s)/R(g,N)(b) approximately equal to 1.5, where R(g,N)(b) is the radius of gyration of the folded beta-hairpin in the bulk. The denatured state ensemble of the encapsulated beta-hairpin is highly structured even at substantially elevated temperatures. Remarkably, a profound effect of confinement is evident even when the beta-hairpin occupies less than a 10th of the sphere volume. Our calculations show that the emergence of substantial structure in the denatured state of proteins in inert pores is a consequence of confinement. In contrast, the structure of the bulk denatured state ensemble depends dramatically on the extent of denaturation.

Internal and external tibial rotation strength after anterior cruciate ligament reconstruction using ipsilateral semitendinosus and gracilis tendon autografts.

The internal and external tibial rotation torques of subjects who had undergone anterior cruciate ligament reconstruction using semitendinosus and gracilis tendon grafts were measured to determine whether harvest of the tendons results in weakness of tibial internal and external rotation. Cybex NORM dynamometer examinations were performed to measure internal and external tibial torque at angular velocities of 60, 120, and 180 deg/sec in 23 subjects. The sex-specific average torque data of the reconstructed limbs were compared with those of the contralateral limbs. Relative internal and external torque scores were calculated for each subject by subtracting the peak torque of the reconstructed knee from that of the contralateral knee. These relative scores were averaged and compared with the null hypothesis that each score should be statistically similar to zero. Subjects were evaluated at an average of 51 +/- 40 months postoperatively. The mean relative internal torque scores of the reconstructed limbs showed a statistically significant decrease from those of the contralateral limbs at all angular velocities. The mean relative external torque scores of the reconstructed limbs were statistically similar to those of the contralateral limbs at all angular velocities. Subjects who had undergone ligament reconstruction using semitendinosus and gracilis tendons demonstrated internal tibial rotation weakness in their reconstructed knees compared with their contralateral knees at all angular velocities tested. These results suggest that semitendinosus and gracilis tendon harvest causes weakness of internal tibial rotation.