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portada computation of biomolecular structures: achievements, problems, and perspectives
Type
Physical Book
Illustrated by
Publisher
Author
Year
2011
Language
English
Pages
223
Format
Paperback
Dimensions
23.4x15.6x1.4 cm
Weight
0.37 kg.
ISBN
3642778003
ISBN13
9783642778001
Categories

computation of biomolecular structures: achievements, problems, and perspectives

Dikeos M. Soumpasis (Illustrated by) · Thomas M. Jovin (Illustrated by) · Springer · Paperback

computation of biomolecular structures: achievements, problems, and perspectives - Soumpasis, Dikeos M. ; Jovin, Thomas M.

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Synopsis "computation of biomolecular structures: achievements, problems, and perspectives"

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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