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From Side Chains Ra...
From Side Chains Rattling on Picoseconds to Ensemble Simulations of Protein Folding
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Larsson, Per (författare)
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- Pouya, Iman (författare)
- KTH,Beräkningsbiofysik
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- Lindahl, Erik (författare)
- KTH,Stockholms universitet,Institutionen för biokemi och biofysik,Science for Life Laboratory (SciLifeLab),KTH Royal Institute of Technology, Sweden,Beräkningsbiofysik,Science for Life Laboratory, SciLifeLab
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(creator_code:org_t)
- 2014-08-11
- 2014
- Engelska.
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Ingår i: Israel Journal of Chemistry. - : Wiley. - 0021-2148. ; 54:8-9, s. 1274-1285
- Relaterad länk:
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https://urn.kb.se/re...
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visa fler...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Simulations of biological macromolecules have evolved tremendously since the discoveries of the 1970s. The field has moved from simple simulations in vacuo on picosecond scales to milliseconds of accurate sampling of large proteins, and it has become a standard tool in biochemistry and biophysics, rather than a dedicated theoretical one. This is partly due to increasing computational power, but it would not have been possible without huge research efforts invested in new algorithms and software. Here, we illustrate some of this development, both past and future challenges, and in particular, discuss how the recent introduction of modern ensemble methods is breaking the trend of ever-longer simulations to instead focus on throughput and sampling. This has not only helped simulations become much more accurate, but it provides statistical error estimates, which are critical, as simulations are increasingly used to predict properties that have not yet been measured experimentally.
Ämnesord
- NATURVETENSKAP -- Biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- ensemble simulation
- molecular dynamics
- parallel adaptive simulation
- protein folding
- sampling methods
Publikations- och innehållstyp
- ref (ämneskategori)
- for (ämneskategori)
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