Exhaustively sampling peptide adsorption with metadynamics.

Simulating the adsorption of a peptide or protein and obtaining quantitative estimates of thermodynamic observables remains challenging for many reasons. One reason is the dearth of molecular scale experimental data available for validating such computational models. We also lack simulation methodologies that effectively address the dual challenges of simulating protein adsorption: overcoming strong surface binding and sampling conformational changes.

Efficient Simulation of Explicitly Solvated Proteins in the Well-Tempered Ensemble.

Herein, we report significant reduction in the cost of combined parallel tempering and metadynamics simulations (PTMetaD). The efficiency boost is achieved using the recently proposed well-tempered ensemble (WTE) algorithm. We studied the convergence of PTMetaD-WTE conformational sampling and free energy reconstruction of an explicitly solvated 20-residue tryptophan-cage protein (trp-cage).

Re-energising Clinical Governance through Integrated Governance.

The purpose of this paper is to accurately identify the future governance arrangements the NHS will follow, a close examination of the roles of Directors in implementing such a policy, and the National Policy documents that are required to put this in place.