The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Computer simulations of molecular processes such as nucleation in first-order phase
transitions or the folding of a protein are often complicated by widely disparate time scales …

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 …

In free energy calculations based on thermodynamic integration, it is necessary to compute
the derivatives of the free energy as a function of one (scalar case) or several (vector case) …

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 …

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

The series Advances in Polymer Science presents critical reviews of the present and future
trends in polymer and biopolymer science including chemistry, physical chemistry, physics …

We present an adaptively biased molecular dynamics (ABMD) method for the computation of
the free energy surface of a reaction coordinate using nonequilibrium dynamics. The ABMD …

Multiple fused pentagon–heptagon pairs are frequently found as defects at the grain
boundaries of the hexagonal graphene lattice and are suggested to have a fundamental …

We describe here in detail the recently introduced methodology for simulation of structural
transitions in crystals. The applications of the new scheme are illus trated on various kinds of …