The term molecular mechanics (MM) refers to the use of simple potential-energy functions
(eg, harmonic oscillator or Coulombic potentials) to model molecular systems. Molecular …

The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

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

Science is a way of looking, reverencing. And the purpose of all science, like living, which
amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas …

Many interesting dynamic properties of biological molecules cannot be simulated directly
using molecular dynamics because of nanosecond time scale limitations. These systems are …

A new, general formula that connects the derivatives of the free energy along the selected,
generalized coordinates of the system with the instantaneous force acting on these …

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 …

An innovative replica exchange (parallel tempering) method called replica exchange with
solute tempering (REST) for the efficient sampling of aqueous protein solutions is presented …

▪ Abstract Current computer simulations of biomolecules typically make use of classical
molecular dynamics methods, as a very large number (tens to hundreds of thousands) of …