Despite tremendous successes in the field of antibiotic discovery seen in the previous
century, infectious diseases have remained a leading cause of death. More specifically …

Gram-negative bacteria and their complex cell envelope, which comprises an outer
membrane and an inner membrane, are an important and attractive system for studying the …

Metadynamics is a powerful algorithm that can be used both for reconstructing the free
energy and for accelerating rare events in systems described by complex Hamiltonians, at …

Gram-negative bacteria are responsible for a large proportion of antibiotic-resistant bacterial
diseases. These bacteria have a complex cell envelope that comprises an outer membrane …

Recently, we have introduced a new method, metadynamics, which is able to sample rarely
occurring transitions and to reconstruct the free energy as a function of several variables …

By suitably extending a recent approach [Bussi, G.; et al. J. Am. Chem. Soc. 2006, 128,
13435] we introduce a powerful methodology that allows the parallel reconstruction of the …

Metadynamics is a powerful technique that has been successfully exploited to explore the
multidimensional free energy surface of complex polyatomic systems and predict transition …

Membrane proteins perform a host of vital cellular functions. Deciphering the molecular
mechanisms whereby they fulfill these functions requires detailed biophysical and structural …

The metadynamics or hills method is a relatively new molecular dynamics technique aimed
to enhance the sampling of separated regions in phase space and map out the underlying …

We apply our recently developed metadynamics method to the docking of ligands on flexible
receptors in water solution. This method mimics the real dynamics of a ligand exiting or …