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Dynamic simulation as an essential tool in molecular modeling.

作者信息

Berendsen H J

机构信息

Laboratory of Physical Chemistry, University of Groningen, The Netherlands.

出版信息

J Comput Aided Mol Des. 1988 Oct;2(3):217-21. doi: 10.1007/BF01531994.

DOI:10.1007/BF01531994
PMID:3236048
Abstract
摘要

相似文献

1
Dynamic simulation as an essential tool in molecular modeling.动态模拟作为分子建模中的一种重要工具。
J Comput Aided Mol Des. 1988 Oct;2(3):217-21. doi: 10.1007/BF01531994.
2
Molecular modeling: an experimental tool.分子建模：一种实验工具。
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4
Advances in modeling of biomolecular interactions.生物分子相互作用建模的进展
Acta Pharmacol Sin. 2004 Jan;25(1):1-8.
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Statistics in molecular modeling: a summary.分子建模中的统计学：总结
J Comput Aided Mol Des. 2016 Apr;30(4):279-80. doi: 10.1007/s10822-016-9907-2. Epub 2016 Mar 21.
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Clustering as a supporting tool for structural drug design.
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Molecular modeling methods. Basic techniques and challenging problems.
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Insilico Approaches in Anesthetic Drug Development: Computer Aided Drug Designing.麻醉药物研发中的计算机模拟方法：计算机辅助药物设计
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9
3D-searching: an overview of a new technique for computer-assisted molecular design.三维搜索：计算机辅助分子设计新技术概述
NIDA Res Monogr. 1991;112:62-77.
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Molecular modeling of hydration in drug design.药物设计中水分子作用的分子模拟
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本文引用的文献

1
Molecular dynamics: perspective for complex systems.分子动力学：复杂系统的视角
Biochem Soc Trans. 1982 Oct;10(5):301-5. doi: 10.1042/bst0100301.
2
Protein dynamics in solution and in a crystalline environment: a molecular dynamics study.溶液和晶体环境中的蛋白质动力学：一项分子动力学研究。
Biochemistry. 1982 May 11;21(10):2259-74. doi: 10.1021/bi00539a001.
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Free energy calculations by computer simulation.通过计算机模拟进行自由能计算。
J Comput Aided Mol Des. 1988 Oct;2(3):165-78. doi: 10.1007/BF01531991.
Science. 1987 May 1;236(4801):564-8. doi: 10.1126/science.3576184.
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Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry.
J Comput Aided Mol Des. 1987 Jul;1(2):171-6. doi: 10.1007/BF01676960.
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A molecular dynamics computer simulation of an eight-base-pair DNA fragment in aqueous solution: comparison with experimental two-dimensional NMR data.
Ann N Y Acad Sci. 1986;482:287-303. doi: 10.1111/j.1749-6632.1986.tb20962.x.
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Simulations of proteins in water.
Ann N Y Acad Sci. 1986;482:269-86. doi: 10.1111/j.1749-6632.1986.tb20961.x.
7
Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin.枯草杆菌蛋白酶中Asn 155突变后结合与催化的自由能扰动计算
Nature. 1987;328(6130):551-4. doi: 10.1038/328551a0.
8
Dynamics of folded proteins.折叠蛋白质的动力学
Nature. 1977 Jun 16;267(5612):585-90. doi: 10.1038/267585a0.