Simulation of Proton Transfer Processes and Excited-State Properties in Proteins with QM/MM Methods

机译：QM / MM方法模拟蛋白质的质子转移过程和激发态性质

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Simulations of chemical reactions in biological systems have to face the problems of complexity and long time scales. This often requires the use of a multitude of methods in an integrated (quantum mechanical/molecular mechanical, or other multi-scale approaches) or in a sequential way (e.g., using different levels of theory for determining structures and energies). In this article, we briefly describe some of our efforts to treat proton-transfer reactions and excited-state properties of proteins applying and assessing such combined approaches.

机译：在生物系统中进行化学反应的模拟必须面对复杂性和长时间规模的问题。这通常需要以集成（量子力学/分子力学或其他多尺度方法）或以顺序方式（例如，使用不同水平的理论来确定结构和能量）来使用多种方法。在本文中，我们简要介绍了我们在应用和评估这种联合方法时，为治疗质子转移反应和蛋白质的激发态性质所做的一些努力。

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来源
《International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR)》|2007年|P.513519|共2页
会议地点 Corfu(GR)
作者
M. Elstner; M. Hoffmann; M. Wanko;
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作者单位

Physical and Theoretical Chemistry, Technical University of Braunschweig, D-38106 Braunschweig, Germany Dept of Molecular Biophysics, German;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
retinal; rhodopsin; bacterio-rhodopsin; pharaonis phoborhodopsin; proton transfer; polarization; QM/MM; excited states; opsin shift; multi-reference configuration interaction;

机译：视网膜;视紫红质;细菌-视紫红质;法老视紫红质蛋白酶;质子转移;极化; QM / MM;激发态;视蛋白移位;多参考构型相互作用;

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1. Deciphering the Mechanism of Aggregation-Induced Emission of a Quinazolinone Derivative Displaying Excited-State Intramolecular Proton-Transfer Properties: A QM, QM/MM, and MD Study [J] . Wang Hongjuan, Gong Qianqian, Wang Gang, Journal of chemical theory and computation: JCTC . 2019,第10期

机译：解入聚集诱导的喹唑啉酮衍生物发射的机制显示激发态分子内质子转移特性：QM，QM / mm和MD研究
2. Hybrid QM/QM Simulations of Excited-State Intramolecular Proton Transfer in the Molecular Crystal 7-(2-Pyridyl)-indole [J] . Michal A. Kochman, Carole A Morrison Journal of chemical theory and computation: JCTC . 2013,第2期

机译：分子晶体7-（2-吡啶基）-吲哚中激发态分子内质子转移的混合QM / QM模拟
3. Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations [J] . Adelia J. A. Aquino, Felix Plasser, Mario Barbatti, Croatica Chemica Acta . 2009,第1期

机译：超快激发态质子转移过程：能量表面和动态动力学模拟
4. Simulation of Proton Transfer Processes and Excited-State Properties in Proteins with QM/MM Methods [C] . M. Elstner, M. Hoffmann, M. Wanko International Conference of Computational Methods in Sciences and Engineering . 2007

机译：用QM / MM方法模拟质子转移过程和蛋白质中的兴奋状态性质
5. Characterizing the Interaction of Organic Compounds with Indoor Surfaces and QM/MM Simulation of Proton Transport in the Hv1 Protein [D] . Samani, Saleh Riahi. 2019

机译：表征有机化合物与室内表面的相互作用以及Hv1蛋白中质子传输的QM / MM模拟
6. Proton Transfer Function of Carbonic Anhydrase: Insights from QM/MM simulations [O] . Demian Riccardi, Shuo Yang, Qiang Cui -1

机译：碳酸酐酶的质子转移功能：从Qm见解/ mm模拟
7. Hybrid QM/QM Simulations of Excited-State Intramolecular Proton Transfer in the Molecular Crystal 7-(2-Pyridyl)-indole [O] . Morrison, Carole, Kochman, Michal 2013

机译：分子晶7-（2-吡啶基） - 吲哚中激发态分子内质子转移的混合Qm / Qm模拟

Simulation of Proton Transfer Processes and Excited-State Properties in Proteins with QM/MM Methods

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