Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

In complex systems with many degrees of freedom such as peptides and proteins, there
exists a huge number of local‐minimum‐energy states. Conventional simulations in the …

Metaphors, generalizations and unifications are natural and desirable ingredients of the
evolution of scientific theories and concepts. Physics, in particular, obviously walks along …

The Gibbs–Jaynes path for introducing statistical mechanics is based on the adoption of a
specific entropic form Sand of physically appropriate constraints. For instance, for the usual …

The domain of validity of standard thermodynamics and Boltzmann-Gibbs statistical
mechanics is discussed and then formally enlarged in order to hopefully cover a variety of …

We discuss and illustrate a new stochastic algorithm (generalized simulated annealing) for
computationally finding the global minimum of a given (not necessarily convex) energy/cost …

QM/MM simulations have become an indispensable tool in many chemical and biochemical
investigations. Considering the tremendous degree of success, including recognition by a …

Driven anomalous diffusions (such as those occurring in some surface growths) are
currently described through the nonlinear Fokker-Planck-like equation (∂∂ t) p μ=−(∂∂ …

Nonextensive statistical mechanics is now a rapidly growing field and a new stream in the
research of the foundations of statistical mechanics. This generalization of the well-known …

A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …