From sequence to 3D structure of hyperbranched molecules: application to surface modified PAMAM dendrimers

被引：12

作者：

Barata, Teresa S. ^{[1
]}

Brocchini, Steve ^{[1
]}

Teo, Ian ^{[2
]}

Shaunak, Sunil ^{[2
]}

Zloh, Mire ^{[1
]}

机构：

[1] Univ London, Sch Pharm, London WC1N 1AX, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Med, Hammersmith Hosp, London W12 ONN, England

来源：

JOURNAL OF MOLECULAR MODELING | 2011年 / 17卷 / 11期

基金：

英国工程与自然科学研究理事会; 美国国家卫生研究院;

关键词：

Hyperbranched molecule; Dendrimer; Molecular modeling; Molecular dynamics; FORCE-FIELD; DYNAMICS; MODEL;

D O I：

10.1007/s00894-011-0966-y

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The molecular modeling of hyperbranched molecules is currently constrained by difficulties in model building, due partly to lack of parameterization of their building blocks. We have addressed this problem with specific relevance to a class of hyperbranched macromolecules known as dendrimers by describing a new concept and developing a method that translates monomeric linear sequences into a full atomistic model of a hyperbranched molecule. Such molecular-modeling-based advances will enable modeling studies of important biological interactions between naturally occurring macromolecules and synthetic macromolecules. Our results also suggest that it should be possible to apply this sequence-based methodology to generate hyperbranched structures of other dendrimeric structures and of linear polymers.

引用

页码：2741 / 2749

页数：9

共 22 条

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