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Optimization of free energy calculations based on number of intermediate steps and simulation length analysis

Title
Optimization of free energy calculations based on number of intermediate steps and simulation length analysis
Type
Chapter or Part of a Book
Year
2010
Authors
Nuno M. Garrido
(Author)
Other
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Miguel Jorge
(Author)
Other
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António J. Queimada
(Author)
Other
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Ioannis G. Economou
(Author)
Other
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Maria Eugénia Macedo
(Author)
FEUP
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Scientific classification
FOS: Engineering and technology > Other engineering and technologies
Other information
Language: English
Type (Professor's evaluation): Scientific
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On the estimation of Partition Coeficients from MD Simulations (2010)
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Octanol-Water partition coefficients from molecular simulation of solvation free energies (2009)
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Molecular simulation of absolute hydration free energies of polar compounds (2009)
Article in International Conference Proceedings Book
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