NDLI: A Multiscale Model for Efficient Simulation of a Membrane Bound Viral Fusion Peptide

Content Provider	IEEE Xplore Digital Library
Author	Yudong Sun McKeever, S. Balali-Mood, K. Sansom, M.S.P.
Copyright Year	2007
Description	Author affiliation: Univ. of Oxford, Oxford (Yudong Sun; McKeever, S.)
Abstract	Biomolecular simulations have been particularly useful in providing atomic-level insights into biological processes. The simulations can be conducted at atomistic or coarse grained resolution. An atomistic simulation can model atomic details of a biological process but is computationally expensive. A coarse-grained simulation is time-efficient but cannot fully expose atomic details. In order to support efficient simulations of complex biomolecular processes, we have developed a multiscale simulation model that dynamically integrates both atomistic and coarse-grained simulations. The model has been used to simulate a membrane bound viral fusion peptide associating with a phospholipid bilayer. The simulation provides an important pre-requisite in understanding the viral fusion mechanism that can aid the design of better drugs against infectious viruses. The simulation has achieved a high performance with a minimum 8-fold speedup.
Starting Page	294
Ending Page	301
File Size	589042
Page Count	8
File Format	PDF
ISBN	9780769530314
DOI	10.1109/BIBM.2007.46
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2007-11-02
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Proteins Drugs Peptides Biological system modeling Computational modeling Biological processes Cells (biology) Biology computing Lipidomics Biomembranes
Content Type	Text
Resource Type	Article

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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