Аннотация
A fundamental appreciation for how biological macromolecules work
requires knowledge of structure and dynamics. Molecular dynamics
simulations provide powerful tools for the exploration of the
conformational energy landscape accessible to these molecules, and the
rapid increase in computational power coupled with improvements in
methodology makes this an exciting time for the application of
simulation to structural biology. In this Perspective we survey two
areas, protein folding and enzymatic catalysis, in which simulations
have contributed to a general understanding of mechanism. We also
describe results for the F-1 ATPase molecular motor and the Src family
of signaling proteins as examples of applications of simulations to
specific biological systems.
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