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Membrane/Toxin Interaction Energetics via Serial Multiscale Molecular Dynamics Simulations

Abstract:

Computing free energies of complex biomolecular systems via atomistic (AT) molecular dynamics (MD) simulations remains a challenge due to the need for adequate sampling and convergence. Recent coarse-grained (CG) methodology allows simulations of significantly larger systems (~106 to 108 atoms) over longer (s/ms) time scales. Such CG models appear to be capable of making semiquantitative predictions. However, their ability to reproduce accurate thermodynamic quantities remains uncertain. We h...

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Publication status:
Published

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Publisher copy:
10.1021/ct900652s

Authors


Ulmschneider, MB More by this author
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Institution:
University of Oxford
Department:
Oxford, MSD, Biochemistry
Journal:
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume:
6
Issue:
3
Pages:
966-976
Publication date:
2010-03-05
DOI:
EISSN:
1549-9626
ISSN:
1549-9618
URN:
uuid:c2e1f3ed-f080-4017-afc8-47c2a87ab3b8
Source identifiers:
100397
Local pid:
pubs:100397
Language:
English

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