资 源 简 介
Background
Calculations of internal forces and stress distributions have long been
used by mechanical engineers in designing strong structures, from tall
sky-scrapers and kilometer-long bridges to Formula 1 cars and aircraft
wings. The same kind of analysis, but applied to atomic and molecular
level, could shed light onto the mechanical stability of (bio)molecules,
allosteric mechanisms and signal propagation in cells or
mechanically induced processes such as blood coagulation.
Molecular dynamics (MD) simulations apply Newton"s equations of motion
to atomic systems. During each integration time step, atoms interact
with each other through pairwise forces. All pairwise forces acting on
an atom are summed up and the resulting force determines the
displacement of the atom in the next time step. These displacements are
then typically used to analyze MD simulations.
The analysis of individual atomic pairwise forces, which we call Force
Distribution Analysis, c
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