Amide-imide tautomerism of acetohydroxamic acid in aqueous solution: quantum calculation and SMD simulations

Author:

Tolosa S.123,Mora-Diez N.456,Hidalgo A.123,Sansón J. A.123

Affiliation:

1. Departamento de Ingeniería Química y Química Física

2. Universidad de Extremadura

3. Badajoz, Spain

4. Department of Chemistry

5. Thompson Rivers University

6. Kamloops, Canada

Abstract

The kinetics and the thermodynamics of the amide-imide tautomerizations of acetohydroxamic acid in aqueous solution are studied from a theoretical point of view.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Reference66 articles.

1. C. J. Cramer and D. G.Truhlar, Structure and Reactivity in Aqueous Solution: Characterization of Chemical and Biological Systems, Americal Chemical Society, Washington D.C, 1994

2. A. Warshel , Computer Modeling of Chemical Reactions in Enzymes and Solutions, Wiley & Sons, New York, 1991

3. A. Muller , H.Ratjczak and W.Junge, Electron and Proton Transfer in Chemistry and Biology, Elsevier, Amsterdam, 1992

4. P. Bala , P.Grocowski, B.Lesyg and J. A.McCammon, Quantum Mechanical Simulation Methods for Studying Biological Systems, Springer, Berlin, 1995

5. J. Aqvist , Modelling of Proton Transfer Reactions in Enzymes, in Computational Approaches to Biochemical Reactivity, ed. G. Naray-Szabó and A. Warshel, Kluwer Academic Publisher, Netherlands, 1997, pp. 341–362

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3