An analysis of current methodologies for conformational searching of complex molecules.

Suppr

超能文献

作者信息

Howard A E, Kollman P A

机构信息

Department of Pharmaceutical Chemistry, University of California, San Francisco 94143.

出版信息

J Med Chem. 1988 Sep;31(9):1669-75. doi: 10.1021/jm00117a001.

DOI:10.1021/jm00117a001

PMID:3045319

Abstract

摘要

相似文献

An analysis of current methodologies for conformational searching of complex molecules.

J Med Chem. 1988 Sep;31(9):1669-75. doi: 10.1021/jm00117a001.

Future in biomolecular computation.生物分子计算的未来。

J Comput Aided Mol Des. 1988 Jan;1(4):283-90. doi: 10.1007/BF01677277.

Differential molecular connectivity in data-base fragment searching.数据库片段搜索中的差异分子连接性

Pharm Res. 1989 Jun;6(6):497-500. doi: 10.1023/a:1015972508135.

Computer simulated modeling of biomolecular systems.

Comput Programs Biomed. 1979 Jul;10(1):29-33. doi: 10.1016/0010-468x(79)90047-3.

A new theory of transport for cell membrane pores. II. Exact results and computer simulation (molecular dynamics).细胞膜孔道转运的新理论。II. 精确结果与计算机模拟（分子动力学）

Biochim Biophys Acta. 1974 Nov 27;373(1):132-40. doi: 10.1016/0005-2736(74)90112-6.

3DFS: a new 3D flexible searching system for use in drug design.

J Chem Inf Comput Sci. 1998 Jan-Feb;38(1):71-7. doi: 10.1021/ci970070y.

Conformational analysis of amphotericin B molecule.两性霉素B分子的构象分析

Membr Cell Biol. 1997;10(5):553-63.

Computer retrieval of carbohydrate references from the current chemical literature.从当前化学文献中进行碳水化合物参考文献的计算机检索。

Carbohydr Res. 1971 Oct;19(3):393-9. doi: 10.1016/s0008-6215(00)86170-4.

Monte carlo techniques.蒙特卡罗技术

Biochem Soc Trans. 1982 Oct;10(5):305-7. doi: 10.1042/bst0100305.

Retrieving chemical information by computer.

Chem Ind. 1968 Sep 7;36:1214-8.

引用本文的文献

X-ray scattering combined with coordinate-based analyses for applications in natural and artificial photosynthesis.X 射线散射与基于坐标的分析相结合，应用于自然和人工光合作用。

Photosynth Res. 2009 Nov-Dec;102(2-3):267-79. doi: 10.1007/s11120-009-9475-6.

Exploring conformational space using a mean field technique with MOLS sampling.使用具有分子抽样的平均场技术探索构象空间。

J Biosci. 2007 Aug;32(5):909-20. doi: 10.1007/s12038-007-0091-3.

Enhanced sampling of the molecular potential energy surface using mutually orthogonal latin squares: application to peptide structures.使用相互正交拉丁方增强分子势能面采样：应用于肽结构

Biophys J. 2003 May;84(5):2897-906. doi: 10.1016/S0006-3495(03)70017-4.

The role of structure-based ligand design and molecular modelling in drug discovery.基于结构的配体设计和分子建模在药物发现中的作用。

Pharm World Sci. 1996 Apr;18(2):56-62. doi: 10.1007/BF00579706.

Strategies for indirect computer-aided drug design.间接计算机辅助药物设计策略。

Pharm Res. 1993 Apr;10(4):475-86. doi: 10.1023/a:1018977414572.

SPROUT: a program for structure generation.

J Comput Aided Mol Des. 1993 Apr;7(2):127-53. doi: 10.1007/BF00126441.

Solution conformations of the B-loop fragments of human transforming growth factor alpha and epidermal growth factor by 1H nuclear magnetic resonance and restrained molecular dynamics.通过氢核磁共振和受限分子动力学研究人转化生长因子α和表皮生长因子B环片段的溶液构象

Proc Natl Acad Sci U S A. 1990 Apr;87(7):2818-22. doi: 10.1073/pnas.87.7.2818.

Computational simulations of the conformational behaviour of the adhesive proteins RGDS fragment.

J Comput Aided Mol Des. 1992 Apr;6(2):113-30. doi: 10.1007/BF00129423.

Molecular-dynamics investigation of molecular flexibility in ligand binding.配体结合中分子柔性的分子动力学研究。

Biochem J. 1992 Nov 15;288 ( Pt 1)(Pt 1):109-16. doi: 10.1042/bj2880109.

文献AI研究员

20分钟写一篇综述，助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型，支持多种主流文档格式。

立即体验