通过从头算量子力学能量最小化研究分子的构象性质。
Conformational properties of molecules by ab initio quantum mechanical energy minimization.
作者信息
Pedersen L
出版信息
Environ Health Perspect. 1985 Sep;61:185-90. doi: 10.1289/ehp.8561185.
Abstract
The recent literature on the determination of minimum energy conformations by ab initio quantum mechanical techniques is reviewed. The availability of computer-coded analytical first and second derivatives of the Hartree-Fock energy makes possible calculations that will be of significant assistance in structure determination of molecules. A short review of recent progress in empirical energy minimization and molecular dynamics is provided.
摘要
本文综述了近期关于利用从头算量子力学技术确定最低能量构象的文献。计算机编码的哈特里-福克能量的解析一阶和二阶导数的可用性，使得在分子结构确定中具有重要辅助作用的计算成为可能。本文还简要回顾了经验能量最小化和分子动力学的最新进展。
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本文引用的文献
1
Structure-activity correlations for a series of antiallergy agents. 3. Development of a quantitative model.一系列抗过敏药物的构效关系。3. 定量模型的建立。
J Med Chem. 1983 May;26(5):726-37. doi: 10.1021/jm00359a018.
2
Structure-activity correlations for a series of antiallergy agents. 2. Geometric and electronic characterization of some oxamic and dioxamic acids.一系列抗过敏剂的构效关系。2. 一些草氨酸和二氧草氨酸的几何与电子特性
J Med Chem. 1983 May;26(5):719-25. doi: 10.1021/jm00359a017.
3
Computer simulation of the dynamics of hydrated protein crystals and its comparison with x-ray data.水合蛋白质晶体动力学的计算机模拟及其与X射线数据的比较。
Proc Natl Acad Sci U S A. 1983 Jul;80(14):4315-9. doi: 10.1073/pnas.80.14.4315.
4
Molecular dynamics of native protein. II. Analysis and nature of motion.天然蛋白质的分子动力学。II. 运动分析与性质
J Mol Biol. 1983 Aug 15;168(3):621-57. doi: 10.1016/s0022-2836(83)80306-4.
5
Molecular dynamics of native protein. I. Computer simulation of trajectories.天然蛋白质的分子动力学。I. 轨迹的计算机模拟
J Mol Biol. 1983 Aug 15;168(3):595-617. doi: 10.1016/s0022-2836(83)80304-0.
6
Ab initio molecular orbital study on the thermostability of the extreme thermophile tRNA: role of the base stacking.嗜热栖热菌转运核糖核酸热稳定性的从头算分子轨道研究：碱基堆积的作用
J Theor Biol. 1982 Dec 7;99(3):599-608. doi: 10.1016/0022-5193(82)90213-2.
7
Ab initio calculations on large molecules using molecular fragments. Lincomycin model studies.使用分子片段对大分子进行从头算计算。林可霉素模型研究。
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