A hybrid particle-field molecular dynamics approach: a route toward efficient coarse-grained models for biomembranes.

Abstract:

:This paper gives an overview of the coarse-grained models of phospholipids recently developed by the authors in the frame of a hybrid particle-field molecular dynamics technique. This technique employs a special class of coarse-grained models that are gaining popularity because they allow simulations of large scale systems and, at the same time, they provide sufficiently detailed chemistry for the mapping scheme adopted. The comparison of the computational costs of our approach with standard molecular dynamics simulations is a function of the system size and the number of processors employed in the parallel calculations. Due to the low amount of data exchange, the larger the number of processors, the better are the performances of the hybrid particle-field models. This feature makes these models very promising ones in the exploration of several problems in biophysics.

journal_name

Phys Biol

journal_title

Physical biology

authors

Milano G,Kawakatsu T,De Nicola A

doi

10.1088/1478-3975/10/4/045007

subject

Has Abstract

pub_date

2013-08-01 00:00:00

pages

045007

issue

4

eissn

1478-3967

issn

1478-3975

journal_volume

10

pub_type

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