Fragmentation - Toward Accurate Calculations on Complex Molecular Systems

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INFORMATION

DATE DE PUBLICATION 2017-Oct-23
TAILLE DU FICHIER 9,35 MB
NOM DE FICHIER Fragmentation - Toward Accurate Calculations on Complex Molecular Systems.pdf
ISBN 9781119129240
AUTEUR Mark S. Gordon
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Fragmentation : Toward Accurate Calculations on Complex ...

Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network. Journal of Chemical Theory and Computation 2019 , 15 (2) , 1409-1417.

Fragmentation : Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include : fragmentation methods ; embedding methods ; explicitly correlated local electron correlation methods ; fragment molecular orbital method ; methods for treating large molecules.
MFCC-Based Fragmentation Methods for Biomolecules — NYU ...

Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network. Journal of Chemical Theory and Computation 2019 , 15 (2) , 1409-1417.

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