Molecular modeling of humic structures

被引:23
作者
Bruccoleri, AG [1 ]
Sorenson, BT [1 ]
Langford, CH [1 ]
机构
[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada
来源
HUMIC SUBSTANCES: STRUCTURES, MODELS AND FUNCTIONS | 2001年 / 273期
关键词
D O I
10.1039/9781847551085-00193
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
引用
收藏
页码:193 / 208
页数:16
相关论文
共 47 条
[1]   BENZENE, AROMATIC RINGS, VANDERWAALS MOLECULES, AND CRYSTALS OF AROMATIC-MOLECULES IN MOLECULAR MECHANICS (MM3) [J].
ALLINGER, NL ;
LII, JH .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (08) :1146-1153
[2]  
Amann A, 1996, FUNDAMENTAL PRINCIPLES OF MOLECULAR MODELING, P55
[3]   EVIDENCE FOR RESONANCE-ASSISTED HYDROGEN-BONDING .2. INTERCORRELATION BETWEEN CRYSTAL-STRUCTURE AND SPECTROSCOPIC PARAMETERS IN 8 INTRAMOLECULARLY HYDROGEN-BONDED 1,3-DIARYL-1,3-PROPANEDIONE ENOLS [J].
BERTOLASI, V ;
GILLI, P ;
FERRETTI, V ;
GILLI, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (13) :4917-4925
[4]  
BRUCCOLERI A, 2000, THESIS U CALGARY
[5]   PREDICTION OF THE FOLDING OF SHORT POLYPEPTIDE SEGMENTS BY UNIFORM CONFORMATIONAL SAMPLING [J].
BRUCCOLERI, RE ;
KARPLUS, M .
BIOPOLYMERS, 1987, 26 (01) :137-168
[6]   Model for aqueous solvation based on class IV atomic charges and first solvation shell effects [J].
Chambers, CC ;
Hawkins, GD ;
Cramer, CJ ;
Truhlar, DG .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (40) :16385-16398
[7]   AN INTERNAL COORDINATE MONTE-CARLO METHOD FOR SEARCHING CONFORMATIONAL SPACE [J].
CHANG, G ;
GUIDA, WC ;
STILL, WC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (12) :4379-4386
[8]   VALIDATION OF THE GENERAL-PURPOSE TRIPOS 5.2 FORCE-FIELD [J].
CLARK, M ;
CRAMER, RD ;
VANOPDENBOSCH, N .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (08) :982-1012
[9]   Self-assembling capsules [J].
Conn, MM ;
Rebek, J .
CHEMICAL REVIEWS, 1997, 97 (05) :1647-1668
[10]   SOLVENT-ACCESSIBLE SURFACES OF PROTEINS AND NUCLEIC-ACIDS [J].
CONNOLLY, ML .
SCIENCE, 1983, 221 (4612) :709-713