Using hydrogen as an energy carrier is a widely anticipated alternative to the current global
dependence on hydrocarbonbased liquid and gaseous fuels, particularly for mobile …

This paper reviews the transition path theory (TPT) for activated events and summarizes a
set of methods and algorithms to compute all relevant quantities of this theory: free energy …

The pathways of diffusion of a CO molecule inside a myoglobin protein and toward the
solvent are investigated. Specifically, the three-dimensional potential of mean force (PMF or …

An application of mechanical energy was explored as a new non-thermal method to drive
H2 emission from undoped sodium alanate at room temperature. It was found that mild …

Molecular Dynamics simulations are a powerful approach to study biomolecular
conformational changes or protein–ligand, protein–protein, and protein–DNA/RNA …

We introduce a new method to simulate the physics of rare events. The method, an
extension of the Temperature Accelerated Molecular Dynamics, comes in use when the …

The H2 production potential of [FeFe]-hydrogenase, a hydrogen-producing enzyme from
green algae, is reported to be promising for economical and large-scale production of H2 as …

The hydration structure of two actinoid ions of different charge, Cm (III) and Th (IV), was
investigated. Density Functional Theory, DFT-based molecular dynamics and the single …

Efficient exploration of configuration space and identification of metastable structures in
condensed phase systems are challenging from both computational and algorithmic …

Despite the large number of studies available on nicotinic acetylcholine receptors, a
complete account of the mechanistic aspects of their gating transition in response to ligand …