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Treatment of ionic species in force-field calculations: sulfate and carboxylate groups in carbohydrates.

Author: CassinariA, FerroD R, PumiliaP, RagazziM

Journal ArticleAn article published in an academic or professional journal that reports original research or scholarly analysis.
Research Support, Non-U.S. Gov'tResearch funding provided by government agencies outside the United States.

Overview

Ab initio computations were used to study the atomic charges of methylsulfate and N-methylsulfate anions. These charges were then inserted into a MM2-derived force-field, which accurately predicted the crystal structures of sulfated monosaccharides.
Paper Details　
Original Abstract of the Article :
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 inse...See full text at original site
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引用元：
https://doi.org/10.1016/0141-8130(95)92679-k

データ提供：米国国立医学図書館（NLM）

Force-Field Calculations: Sulfates and Carboxylates in Carbohydrates

This study focuses on [force-field calculations] for modeling [sulfate] and [carboxylate] groups in [carbohydrates]. The authors used [ab initio computations] with different basis sets to calculate atomic charges for these groups. These charges were then incorporated into a [MM2-derived force-field] to improve the accuracy of molecular simulations involving sulfated carbohydrates. This research contributes to the development of more accurate and reliable computational methods for studying the structure and behavior of these complex biomolecules.

Computational Chemistry: Unraveling the Secrets of Complex Molecules

This study explores the world of [computational chemistry], using advanced tools to model and understand the behavior of complex molecules like [sulfated carbohydrates]. It's like building a detailed map of a vast desert landscape, revealing the intricate interactions and properties of these molecules. The study's findings contribute to the development of more accurate and sophisticated computational methods for studying biological systems.

Modeling Molecular Landscapes: A Journey into the World of Carbohydrates

Imagine the intricate beauty of a desert landscape, with its sand dunes, canyons, and oases. This research delves into the complex world of carbohydrates, using computer simulations to create detailed models of their structure and behavior. By understanding the forces that govern these molecules, researchers can gain valuable insights into their roles in biological processes.

Dr. Camel's Conclusion

This research explores the use of force-field calculations for modeling sulfate and carboxylate groups in carbohydrates, contributing to the development of more accurate and reliable computational methods for studying these complex biomolecules. It's like adding new tools to our toolkit for exploring the intricate landscapes of biological systems.
Date :
  1. Date Completed 1995-11-27
  2. Date Revised 2019-10-23
Further Info :

Pubmed ID

7577811

DOI: Digital Object Identifier

10.1016/0141-8130(95)92679-k

Related Literature

Article Analysis
・Effective treatment of carbohydrates
SNS
PICO Info
in preparation
Languages

English

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