Multiscale Reactive Force Field for Carbonate Species in Condensed Phase

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：lala_

【摘要】

：

Carbonic acid,bicarbonate and carbonate are of importance in carbon capture and biomineralization.In molecular dynamics(MD)simulations,classical force field cannot capture the interconversion of these

【作者】

：

Shule Liu Yuxing Peng Gregory A.Voth

【机构】

：

School of Material Science and Engineering,Sun Yat-sen Univeristy,Guangzhou,P.R.China 21075;Departme

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

【关键词】

：

Reactive Molecular Dynamics Empirical Valence Bond Carbonic Acid

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

其他文献

An Efficient Strategy for the Calculations of Free Energies at QM/MM Level

Ideally,quantum mechanical/molecular mechanical methods are capable of providing reliable predictions of molecular properties in condensed phase.However,the applications of QM/MM methods in free energ

会议

QM/MMfree energyreweightingnonequilibrium simulations

Ab Initio Study of Interaction Between Transition Metal and Graphene for Graphene Growth,Formation o

For graphene growth and application,the subtle interaction between transi tion metal and graphene is widely investigated experimentally and theoretically.

会议

graphenetransition metalsab initio study

Graphite to Diamond:Origin for Kinetics Selectivity

Under mild static compression(15 GPa),graphite preferentially turns into hexagonal diamond,not cubic diamond,the selectivity of which is against thermodynamics.Here we,via novel potential energy surfa

会议

phase transitionstochastic surface walking (SSW) method

The Applications of First-Principles Calculations in Lithium-Sulfur Batteries:Cathode,Electrolyte,an

Lithium–sulfur(Li–S)battery is considered as an ideal next-generation energy storage device as its high energy capacity.However,several issues have resisted its practical applications,like the dissolu

会议

first-principles calculationslithium-sulfur batterycathodeelectrolyteanode

The Origin of Substrate and Product Specificities of Protein Lysine Methyltransferase Suv4-20h2

Protein lysine methyltransferases(PKMTs)catalyze the methylation of lysine residues on the tails of histone proteins.In contrast to many other PKMTs for which unmodified lysine is the methylation targ

会议

Protein lysine methyltransferases (PKMTs)QM/MMMolecular dynamicsFree energy S

Computational Studies on Ni-catalyzed C-F cleavage for cyclopentadiene derivative Synthesis

Density functional theory calculations have been performed to study the detailed mechanism of Ni -catalyzed [3+2] cycloaddition of 2-trifluoromethyl-1-alkenes with alkynes1 (eq.1) via cleavage of two

会议

DFTNi-catalyzedC-F cleavageregioselectivity

Synergistic mechanism between organocatalysis and supramolecular catalysis of synthetic cavitand rec

Some synthetic supramolecular containers have been found to act as enzymes to catalyze chemical reactions [1-3].Such catalysis can be termed supramolecular catalysis,which originally utilizes non-cova

会议

Supramolecular CatalysisDensity Functional Theory

DOX:准确计算预测蛋白-配体结合构象的新方法

理论研究生物大分子基态和激发态的性质与功能的前提条件是要获得准确的生物大分子与配体分子的结合构象。在没有获得实验结构数据的情况下，如何计算获得准确的生物大分子与配体分子的结合构象信息(几何构型参数)是该研究领域亟待解决的科学问题之一。

会议

分子对接蛋白-配体结合构象DOX

Theoretical Investigation on the catalytic activity for Oxygen Reduction Reaction on the Doping Two-

Density functional theory was applied to study the doping two-dimensional boron nitride nanosheet as oxygen reduction reaction(ORR)cathode catalysts for fuel cell.

会议

density functional theorythe doping boron nitridecatalysisoxygen reduction re

Alternative Mechanistic Strategy for Enzyme Catalysis in a Ni-dependent Lactate Racemase(LarA):Inter

Recently,a lactate racemase was discovered as a new Ni-dependent enzyme with a unique tethered NAD-like cofactor.[1] We report the computational study aimed at decipher ing the previously unclear role

会议

Density functional calculationsEnzyme catalysisMetalloenzymesNickelRacemase

Multiscale Reactive Force Field for Carbonate Species in Condensed Phase

其他学术论文