Molecular dynamics simulation of small water-binding cavitands

被引：7
作者：
Longhi, Giovanna
Fabris, Fabrizio
Zonta, Cristiano
Fornili, Sandro L.
机构：
[1] Univ Milan, CNISM, CISI, I-26013 Crema, Italy
[2] Univ Milan, Dipartimento Tecnol Informaz, I-26013 Crema, Italy
[3] Univ Brescia, Dipartimento Sci Biomed & Biotecnol, I-25123 Brescia, Italy
[4] Univ Ca Foscari Venezia, Dipartimento Chim, I-30123 Venice, Italy
来源：
CHEMICAL PHYSICS LETTERS | 2006年 / 423卷 / 4-6期
关键词：
D O I：
10.1016/j.cplett.2006.03.093
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：
Analyses of 20-ns simulations of aqueous solutions of the recently synthesized cavitand benzotriborneol (BTB) show that this molecule binds a single water molecule within its hydrophilic cavity for an average time interval of ca. 750 ps, that is 370 times longer than the permanence time of water around borneol. Moreover, this time becomes three times longer in a 99.8% (V/V) chloroform-water solution, while it decreases for BTB methylether derivatives in water, becoming 279, 36 or 119 ps when one, two or all three hydroxyl hydrogen atoms are replaced by methyl groups, respectively. (c) 2006 Elsevier B.V. All rights reserved.
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页码：312 / 316
页数：5
相关论文
共 16 条
[1]  
Allen M. P., 2017, Computer Simulation of Liquids, VSecond, DOI [10.1093/oso/9780198803195.001.0001, DOI 10.1093/OSO/9780198803195.001.0001]
[2]   A WELL-BEHAVED ELECTROSTATIC POTENTIAL BASED METHOD USING CHARGE RESTRAINTS FOR DERIVING ATOMIC CHARGES - THE RESP MODEL [J].
BAYLY, CI ;
CIEPLAK, P ;
CORNELL, WD ;
KOLLMAN, PA .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (40) :10269-10280
[3]  
BELISSENTFUNEL MC, 2005, GEOSCIEMCE, V337, P173
[4]   Visualization of solvation structures in liquid mixtures [J].
Bergman, DL ;
Laaksonen, L ;
Laaksonen, A .
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1997, 15 (05) :301-+
[5]  
CASE DA, 2002, AMBER, V7
[6]   Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: Aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases [J].
Cieplak, P ;
Caldwell, J ;
Kollman, P .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (10) :1048-1057
[7]   (+)-syn-Benzotriborneol:: the first functionalised enantiopure C3-symmetric benzocyclotrimer [J].
Fabris, F ;
Bellotto, L ;
De Lucchi, O .
TETRAHEDRON LETTERS, 2003, 44 (06) :1211-1213
[8]   Molecular dynamics simulation of aqueous solutions of trimethylamine-N-oxide and tert-butyl alcohol [J].
Fornili, A ;
Civera, M ;
Sironi, M ;
Fornili, SL .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2003, 5 (21) :4905-4910
[9]  
Frisch M.J., 1998, GAUSSIAN 98
[10]   COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].
JORGENSEN, WL ;
CHANDRASEKHAR, J ;
MADURA, JD ;
IMPEY, RW ;
KLEIN, ML .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935
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