TREATMENT OF IONIC SPECIES IN FORCE-FIELD CALCULATIONS - SULFATE AND CARBOXYLATE GROUPS IN CARBOHYDRATES

被引：18

作者：

FERRO, DR ^{[1
]}

PUMILIA, P ^{[1
]}

CASSINARI, A ^{[1
]}

RAGAZZI, M ^{[1
]}

机构：

[1] CNR,IST CHIM MACROMOLEC,I-20133 MILAN,ITALY

来源：

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES | 1995年 / 17卷 / 3-4期

关键词：

FORCE-FIELD PARAMETERS; CHARGED GROUPS; AB INITIO CHARGES;

D O I：

10.1016/0141-8130(95)92679-K

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Ab initio computations with different basis sets (up to 6-31 + G(**)) on methylsulfate and N-methylsulfate anions and on the ionic and neutral forms of acetic acid are presented. The atomic charges for the O-sulfo group, computed using the Merz-Kollman method at the highest level of theory, were inserted in a MM2-derived force-field; its current parametrization affords a 0.22 Angstrom, root-mean-square deviation with respect to five crystal structures of sulfated monosaccharides.

引用

页码：131 / 136

页数：6

共 15 条

[1]

Stewart, J. Computer-Aided Mol. Design, 4, (1990)

[2]

Frisch, Head-Gordon, Schlegel, Raghavachari, Binkley, Gonzalez, Et al., Gaussian 88 (Revision C), (1988)

[3]

Cassinari, Ferro, Ragazzi, Poster communication B053 presented at the VII European Carbohydrate Symposium, (1993)

[4]

Ferro, Ragazzi, Conformational (Hyper) Analysis Milan Package, (1993)

[5]

Allinger, Kok, Iman, Hydrogen bonding in MM2, Journal of Computational Chemistry, 9, (1988)

[6]

Lamba, Mackie, Sheldrick, Yates, Carbohydr. Res., 180, (1988)

[7]

Kanters, van Dijk, Kroon, Carbohydr. Res., 212, (1991)

[8]

Lamba, Glover, Mackie, Rashid, Sheldrick, Perez, Glycobiology, 4, (1994)

[9]

Frisch, Trucks, Head-Gordon, Gill, Wong, Foresman, Et al., Gaussian 92 (Revision E.3), (1992)

[10]

Whitfield, Tang, J. Am. Chem. Soc., 115, (1993)

← 1 2 →