Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems
Kamerlin, Shina C L LU
; Vicatos, Spyridon
; Dryga, Anatoly
and Warshel, Arieh
(2011)
In Annual Review of Physical Chemistry
62.
p.41-64
- Abstract
Recent years have witnessed an explosion in computational power, leading to attempts to model ever more complex systems. Nevertheless, there remain cases for which the use of brute-force computer simulations is clearly not the solution. In such cases, great benefit can be obtained from the use of physically sound simplifications. The introduction of such coarse graining can be traced back to the early usage of a simplified model in studies of proteins. Since then, the field has progressed tremendously. In this review, we cover both key developments in the field and potential future directions. Additionally, particular emphasis is given to two general approaches, namely the renormalization and reference potential approaches, which allow... (More)
Recent years have witnessed an explosion in computational power, leading to attempts to model ever more complex systems. Nevertheless, there remain cases for which the use of brute-force computer simulations is clearly not the solution. In such cases, great benefit can be obtained from the use of physically sound simplifications. The introduction of such coarse graining can be traced back to the early usage of a simplified model in studies of proteins. Since then, the field has progressed tremendously. In this review, we cover both key developments in the field and potential future directions. Additionally, particular emphasis is given to two general approaches, namely the renormalization and reference potential approaches, which allow one to move back and forth between the coarse-grained (CG) and full models, as these approaches provide the foundation for CG modeling of complex systems.
(Less)
- author
- Kamerlin, Shina C L
LU
; Vicatos, Spyridon
; Dryga, Anatoly
and Warshel, Arieh
- publishing date
- 2011
- type
- Contribution to journal
- publication status
- published
- keywords
- Biomechanical Phenomena, Biophysics, Computer Simulation, Computers, Molecular, Energy Transfer, Models, Chemical, Models, Molecular, Protein Folding, Quantum Theory
- in
- Annual Review of Physical Chemistry
- volume
- 62
- pages
- 24 pages
- publisher
- Annual Reviews
- external identifiers
-
- pmid:21034218
- scopus:79953742584
- ISSN
- 1545-1593
- DOI
- 10.1146/annurev-physchem-032210-103335
- language
- English
- LU publication?
- no
- id
- dfd20709-085c-4cb9-9738-ad444ee9bab8
- date added to LUP
- 2025-01-11 22:13:22
- date last changed
- 2025-07-14 08:08:37
@article{dfd20709-085c-4cb9-9738-ad444ee9bab8,
abstract = {{<p>Recent years have witnessed an explosion in computational power, leading to attempts to model ever more complex systems. Nevertheless, there remain cases for which the use of brute-force computer simulations is clearly not the solution. In such cases, great benefit can be obtained from the use of physically sound simplifications. The introduction of such coarse graining can be traced back to the early usage of a simplified model in studies of proteins. Since then, the field has progressed tremendously. In this review, we cover both key developments in the field and potential future directions. Additionally, particular emphasis is given to two general approaches, namely the renormalization and reference potential approaches, which allow one to move back and forth between the coarse-grained (CG) and full models, as these approaches provide the foundation for CG modeling of complex systems.</p>}},
author = {{Kamerlin, Shina C L and Vicatos, Spyridon and Dryga, Anatoly and Warshel, Arieh}},
issn = {{1545-1593}},
keywords = {{Biomechanical Phenomena; Biophysics; Computer Simulation; Computers, Molecular; Energy Transfer; Models, Chemical; Models, Molecular; Protein Folding; Quantum Theory}},
language = {{eng}},
pages = {{41--64}},
publisher = {{Annual Reviews}},
series = {{Annual Review of Physical Chemistry}},
title = {{Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems}},
url = {{http://dx.doi.org/10.1146/annurev-physchem-032210-103335}},
doi = {{10.1146/annurev-physchem-032210-103335}},
volume = {{62}},
year = {{2011}},
}