G-四链体及四链体-配体复合物的分子建模与模拟

Molecular modeling and simulation of G-quadruplexes and quadruplex-ligand complexes.

作者信息

Haider Shozeb, Neidle Stephen

机构信息

The Cancer Research UK Biomolecular Structure Group, The School of Pharmacy, University of London, London, UK.

出版信息

Methods Mol Biol. 2010;608:17-37. doi: 10.1007/978-1-59745-363-9_2.

DOI:10.1007/978-1-59745-363-9_2

PMID:20012413

Abstract

Methods for the molecular modeling and simulation of G-quadruplex structures and their drug/ligand complexes are discussed, and a range of protocols is presented for undertaking a variety of tasks including model-building, ligand docking, dynamics simulation, continuum solvent modeling, energetic calculations, principal component analysis, and quantum chemical computations. The scope and limitations of these approaches are discussed.

摘要

讨论了G-四链体结构及其药物/配体复合物的分子建模和模拟方法，并给出了一系列用于执行各种任务的方案，包括模型构建、配体对接、动力学模拟、连续介质溶剂建模、能量计算、主成分分析和量子化学计算。还讨论了这些方法的范围和局限性。