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PLUMED: A portable plugin for free-energy calculations with molecular dynamics

โœ Scribed by Massimiliano Bonomi; Davide Branduardi; Giovanni Bussi; Carlo Camilloni; Davide Provasi; Paolo Raiteri; Davide Donadio; Fabrizio Marinelli; Fabio Pietrucci; Ricardo A. Broglia; Michele Parrinello

Book ID
108107561
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
485 KB
Volume
180
Category
Article
ISSN
0010-4655

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The fields of rational drug design and protein engineering benefit from accurate free energy calculations based on molecular dynamics simulations. A thermodynamic integration scheme is often used to calculate changes in the free energy of a system by integrating the change of the system's Hamiltonia