Energy calculations related to aliphatic chain-packing modes

被引：0

作者：

Meister, A ^{[1
]}

Förster, G ^{[1
]}

Blume, A ^{[1
]}

机构：

[1] Univ Halle Wittenberg, Inst Phys Chem, D-06108 Halle, Germany

来源：

TRENDS IN COLLOID AND INTERFACE SCIENCE XIV | 2000年 / 115卷

关键词：

long-chain compounds; hydrocarbon chain-packing modes; orthorhombic subcell; van der Waals energy; contour plot;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

X-ray measurements reveal that the orthorhombic gel phase of long-chain lipids shows a large variation in structural properties. These can be classified by systematic lattice energy calculations. Typical Values are reported for the space group Pbnm. The experimental X-ray data of two samples (dihexadecylphos-phatidylethanolamine, n-docosyl-phosphocholine) are used to obtain energy data for different indexing combinations in each phase. The most probable polymorphism was selected by applying a continuous energy criterion. It allows a discussion of packing frustration or freedom of the respective lipid in the bilayer or monolayer structure on heating.

引用

页码：259 / 264

页数：6

共 50 条

[21] Predicting binding modes from free energy calculations
Nervall, Martin
Hanspers, Peter
Carlsson, Jens
Boukharta, Lars
Aqvist, Johan
JOURNAL OF MEDICINAL CHEMISTRY, 2008, 51 (09) : 2657 - 2667
[22] CONFORMATIONAL ENERGY CALCULATIONS ON THE GLYCAN CHAIN OF PEPTIDOGLYCAN
MARSDEN, A
ROBSON, B
THOMPSON, JS
BIOCHEMICAL SOCIETY TRANSACTIONS, 1986, 14 (03) : 629 - 630
[23] Packing energy calculations of polyethylene-polypropylene copolymer crystal structure
Kusanagi, H
KOBUNSHI RONBUNSHU, 1996, 53 (05) : 311 - 316
[24] Crystal structure and packing energy calculations of (+)-6-aminopenicillanic acid
Saouane, Sofiane
Buth, Gernot
Fabbiani, Francesca P. A.
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 2013, 69 : 1238 - +
[25] DETERMINATION OF THE ORIENTATION OF NAPHTHALENE MOLECULES ON PT(111) BY PACKING ENERGY CALCULATIONS
GAVEZZOTTI, A
SIMONETTA, M
SURFACE SCIENCE, 1982, 116 (02) : L207 - L210
[26] EFFECTS OF MOLECULAR CHAIN COVERAGE AND MOLECULAR CHAIN LENGTH ON STRENGTH AND PACKING OF SURFACE COATING MATERIALS: DFT CALCULATIONS
Khongpracha, Pipat
Pongprayoon, Prapasiri
Prasittichai, Chaiya
Nokbin, Somkiat
SURANAREE JOURNAL OF SCIENCE AND TECHNOLOGY, 2024, 31 (04):
[27] ENERGY CALCULATIONS ON CHAIN CONFORMATION AND MODE OF PACKING OF CRYSTALLINE SYNDIOTACTIC CIS-1,4-POLY(1,3-PENTADIENE)
NAPOLITANO, R
MAKROMOLEKULARE CHEMIE-MACROMOLECULAR CHEMISTRY AND PHYSICS, 1990, 191 (10): : 2435 - 2446
[28] ENERGY CALCULATIONS ON CHAIN CONFORMATION AND MODE OF PACKING OF CRYSTALLINE ISOTACTIC CIS-1,4-POLY(1,3-PENTADIENE)
NAPOLITANO, R
MAKROMOLEKULARE CHEMIE-MACROMOLECULAR CHEMISTRY AND PHYSICS, 1990, 191 (02): : 355 - 364
[29] DETERMINATION OF MOLECULAR PACKING IN CRYSTAL OF COUMARIN BY MEANS OF POTENTIAL-ENERGY CALCULATIONS
GAVUZZO, E
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1974, 30 (MAY15): : 1351 - 1357
[30] GENERATION OF UNKNOWN CRYSTAL PHASES FOR AROMATIC-HYDROCARBONS BY PACKING ENERGY CALCULATIONS
BERNSTEIN, J
SARMA, JARP
GAVEZZOTTI, A
CHEMICAL PHYSICS LETTERS, 1990, 174 (3-4) : 361 - 368

← 1 2 3 4 5 →