Literature DB >> 17949130

Accelerated entropy estimates with accelerated dynamics.

David D L Minh1, Donald Hamelberg, J Andrew McCammon.   

Abstract

Accelerated dynamics is applied to entropy calculations on a set of toy and molecular systems and is found to enhance the rate of convergence.

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Year:  2007        PMID： 17949130     DOI： 10.1063/1.2794754

Source DB:  PubMed          Journal:  J Chem Phys        ISSN： 0021-9606            Impact factor:   3.488


  4 in total

1.  Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations.

Authors:  Federico Fogolari; Alessandra Corazza; Sara Fortuna; Miguel Angel Soler; Bryan VanSchouwen; Giorgia Brancolini; Stefano Corni; Giuseppe Melacini; Gennaro Esposito
Journal:  PLoS One       Date:  2015-07-15       Impact factor: 3.240

2.  Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.

Authors:  Anna S Kamenik; Ursula Kahler; Julian E Fuchs; Klaus R Liedl
Journal:  J Chem Theory Comput       Date:  2016-07-11       Impact factor: 6.006

3.  Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties.

Authors:  Riccardo Baron; Philippe H Hünenberger; J Andrew McCammon
Journal:  J Chem Theory Comput       Date:  2009-12-08       Impact factor: 6.006

Review 4.  Emerging methods for ensemble-based virtual screening.

Authors:  Rommie E Amaro; Wilfred W Li
Journal:  Curr Top Med Chem       Date:  2010       Impact factor: 3.295
  4 in total

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