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Computational techniques have become an indispensable part of
Molecular Biology, Biochemistry, and Molecular Design. In
conjunction with refined experimental methods and powerful
hardware, they enable us to analyze and visualize biomolecular
structures, simulate their motions and to a variable degree
understand their physicochemical properties and function. In
addition, they provide essentially the only way to analyze and
correlate the astronomical amounts of experimental sequence and
structural data accumulating in international databases. We have
good reasons to believe that further advances in this area will
eventually enable us to predict with sufficient accuracy many
structural and functional properties of fairly large biomolecules,
given their sequence and specified environmental conditions.
However, it is also important to realize that in achieving this
goal, we encounter several serious problems of conceptual and
methodological nature, the solution of which requires new
approaches and algorithms. For example, we need better force
fields, more efficient optimization routines, an adequate
description of electrostatics and hydration, reliable methods to
compute free energies, and ways to extent the length of molecular
dynamics simulations by several orders of magnitude.
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