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Abstract
<p class="first" id="P3">The impact of molecular dynamics (MD) simulations in molecular
biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior
of proteins and other biomolecules in full atomic detail and at very fine temporal
resolution. Major improvements in simulation speed, accuracy, and accessibility, together
with the proliferation of experimental structural data, have increased the appeal
of biomolecular simulation to experimentalists—a trend particularly noticeable in
, though certainly not limited to, neuroscience. Simulations have proven valuable
in deciphering functional mechanisms of proteins and other biomolecules, in uncovering
the structural basis for disease, and in the design and optimization of small molecules,
peptides, and proteins. Here we describe in practical terms the types of information
MD simulations can provide and the ways in which they typically motivate further experimental
work.
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