Polarizable AMOEBA force field predicts thin and dense hydration layer around monosaccharides

被引：1

作者：

Newman, Luke A. ^{[1
,2
]}

Patton, Mackenzie G. ^{[3
]}

Rodriguez, Breyanna A. ^{[4
]}

Sumner, Ethan W. ^{[1
,2
]}

Welborn, Valerie Vaissier ^{[1
,2
]}

机构：

[1] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA

[2] Virginia Tech, Macromol Innovat Inst, Blacksburg, VA 24061 USA

[3] Bridgewater Coll, Dept Chem & Biochem, Bridgewater, VA 22812 USA

[4] Old Dominion Univ, Dept Chem & Biochem, Norfolk, VA 23529 USA

来源：

CHEMICAL COMMUNICATIONS | 2024年 / 60卷 / 97期

基金：

美国国家科学基金会;

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; SACCHARIDES; GLUCOSE;

D O I：

10.1039/d4cc04415k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Polarizable force fields crucially enhance the modeling of macromolecules in polar media. Here, we present new parameters to model six common monosaccharides with the polarizable AMOEBA force field. These parameters yield a thinner, but denser, hydration layer than that previously reported. This denser hydration layer results in eliminating non-physical aggregation of glucose in water-an issue that has plagued molecular dynamics simulations of carbohydrates for decades.

引用

页码：14431 / 14434

页数：4

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