A MOLECULAR-DYNAMICS STUDY OF ASSOCIATIONS IN SOLUTION - AN NPT SIMULATION OF THE UREA DIMER IN WATER

被引:26
作者
CRISTINZIANO, P [1 ]
LELJ, F [1 ]
AMODEO, P [1 ]
BARONE, V [1 ]
机构
[1] UNIV NAPLES,DEPARTIMENTO CHIM,I-80134 NAPLES,ITALY
关键词
D O I
10.1016/0009-2614(87)80755-8
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
引用
收藏
页码:401 / 405
页数:5
相关论文
共 19 条
[1]  
BARONE G, 1980, GAZZ CHIM ITAL, V110, P215
[2]  
Berendsen H. J. C., 1981, INTERMOLECULAR FORCE, P331, DOI [DOI 10.1007/978-94-015-7658-1_21, DOI 10.1007/978-94-015-7658-1-21]
[3]   MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690
[4]  
CHRISTINZIANO PL, IN PRESS
[5]  
CRISTINZIANO PL, IN PRESS
[6]   STRUCTURAL APPROACH TO SOLVENT POWER OF WATER FOR HYDROCARBONS - UREA AS A STRUCTURE BREAKER [J].
FRANK, HS ;
FRANKS, F .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (10) :4746-&
[7]   ENERGY FUNCTIONS FOR PEPTIDES AND PROTEINS .1. DERIVATION OF A CONSISTENT FORCE-FIELD INCLUDING HYDROGEN-BOND FROM AMIDE CRYSTALS [J].
HAGLER, AT ;
HULER, E ;
LIFSON, S .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (17) :5319-5327
[8]   A CONSISTENT EMPIRICAL POTENTIAL FOR WATER-PROTEIN INTERACTIONS [J].
HERMANS, J ;
BERENDSEN, HJC ;
VANGUNSTEREN, WF ;
POSTMA, JPM .
BIOPOLYMERS, 1984, 23 (08) :1513-1518
[9]   TEMPERATURE DEPENDENCE OF ENTHALPY OF FORMATION OF AMIDE HYDROGEN BOND - UREA MODEL [J].
KRESHECK, GC ;
SCHERAGA, HA .
JOURNAL OF PHYSICAL CHEMISTRY, 1965, 69 (05) :1704-+
[10]  
KUHARSKI RA, 1984, J AM CHEM SOC, V106, P5796