Multiscale simulation of molecular processes in cellular environments

被引：17

作者：

Chiricotto, Mara ^{[1
]}

Sterpone, Fabio ^{[1
]}

Derreumaux, Philippe ^{[1
]}

Melchionna, Simone ^{[2
]}

机构：

[1] Univ Paris Diderot, UPR CNRS 9080, Lab Biochim Theor, Sorbonne Paris Cite,IBPC, 13 Rue Pierre & Marie Curie, F-75005 Paris, France

[2] CNR, ISC, Pza A Moro 2, I-00185 Rome, Italy

来源：

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 2016年 / 374卷 / 2080期

基金：

欧洲研究理事会;

关键词：

multiscale; molecular dynamics; lattice Boltzmann; cellular compartments; VON-WILLEBRAND-FACTOR; GRAINED FORCE-FIELD; AMYLOID-BETA PROTEIN; LATTICE-BOLTZMANN; STRUCTURE PREDICTION; ALZHEIMERS-DISEASE; DIFFUSION; MODELS; AGGREGATION; CHAIN;

D O I：

10.1098/rsta.2016.0225

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

We describe the recent advances in studying biological systems via multiscale simulations. Our scheme is based on a coarse-grained representation of the macromolecules and a mesoscopic description of the solvent. The dual technique handles particles, the aqueous solvent and their mutual exchange of forces resulting in a stable and accurate methodology allowing biosystems of unprecedented size to be simulated. This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'.

引用

页数：13

共 59 条

[1] Simulation of a single polymer chain in solution by combining lattice Boltzmann and molecular dynamics [J].