- 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...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1021/ct900652s
-
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- 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
- Copyright date:
- 2010
Journal article
Membrane/Toxin Interaction Energetics via Serial Multiscale Molecular Dynamics Simulations
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