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DavidSimonPalmer's bookmarks matching tag Multiscale
 
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Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations
Andreas Heyden, Hai Lin, and Donald Truhlar
Journal of Physical Chemistry B 111 (9), 2231 (2007)
info:doi/10.1021/jp0673617
Posted by DavidSimonPalmer and 1 other to adaptive partitioning molecular mechanics QM Multiscale MM simulation quantum mechanics on Tue Feb 12 2008 at 22:17 UTC | info | related
 
Adaptive molecular resolution via a continuous change of the phase space dimensionality
Matej Praprotnik, Kurt Kremer, and Luigi Delle Site
Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 75 (1), 017701 (2007)
info:doi/10.1103/PhysRevE.75.017701
Posted by DavidSimonPalmer to Multiscale molecular dynamics phase space on Tue Feb 12 2008 at 22:02 UTC | info | related
 
Multiscale simulation of transmembrane proteins
Gary Ayton and Gregory Voth
Journal of Structural Biology 157 (3), 570 (2007)
info:doi/10.1016/j.jsb.2006.10.020
Posted by DavidSimonPalmer to mesoscopic model Multiscale molecular dynamics simulation Protein on Tue Feb 12 2008 at 21:58 UTC | info | related
 
Emerging methods for multiscale simulation of biomolecular systems
J.-W. Chu et al.
Molecular Physics 105 (2, 3), 167-75 (Jan 2007)
info:doi/10.1080/00268970701256696
Posted by DavidSimonPalmer to simulating field theory quasi-particle multiscale-couple force-matching coarse-grained Multiscale molecular dynamics simulation on Tue Feb 12 2008 at 21:54 UTC | info | related
 
A Multiscale Computational Approach to Dissect Early Events in the Erb Family Receptor Mediated Activation, Differential Signaling, and Relevance to Oncogenic Transformations
Yingting Liu et al.
Annals of Biomedical Engineering 35 (6), 1012-25 (Jun 2007)
info:doi/10.1007/s10439-006-9251-0
Posted by DavidSimonPalmer to continuum modeling receptor mediated activation differential signaling stochastic dynamics erb Multiscale molecular dynamics on Tue Feb 12 2008 at 21:40 UTC | info | related
 
Report of the First Multiscale Mathematics Workshop
Linda Petzold
Posted by DavidSimonPalmer with 1 comment to Multiscale simulation modeling on Tue Feb 12 2008 at 19:45 UTC | info | related
 
Docking of Flexible Molecules Using Multiscale Ligand Representations
Meir Glick, Guy Grant, and W Richards
Journal of Medicinal Chemistry 45 (21), 4639 (2002)
info:doi/10.1021/jm020830i
Posted by DavidSimonPalmer to protein-ligand flexible docking Multiscale docking on Tue Feb 12 2008 at 16:39 UTC | info | related
 
Identification of Ligand Binding Sites on Proteins Using a Multi-Scale Approach
Meir Glick et al.
Journal of the American Chemical Society 124 (10), 2337 (2002)
info:doi/10.1021/ja016490s
Posted by DavidSimonPalmer to binding site prediction protein-ligand docking protein structure Multiscale on Tue Feb 12 2008 at 16:35 UTC | info | related

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