2. 您的位置
3. 首页
4. 会议论文
5. A polarizable dipole-dipole interaction model for evaluation of the interaction energies of hydrogen

A polarizable dipole-dipole interaction model for evaluation of the interaction energies of hydrogen

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：one9871023

【摘 要】

：

Hydrogen bonds play an important role in biological macromolecular systems.It is utmost important to accurately and rapidly estimate the strength of such interactions.

【作 者】

：

Chang-Sheng Wang 

【机 构】

：

School of Chemistry and Chemical Engineering,Liaoning Normal University,Dalian 116029,China

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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

Hydrogen bonds play an important role in biological macromolecular systems.It is utmost important to accurately and rapidly estimate the strength of such interactions.

其他文献

The integration approach at the second-order perturbation theory:Applications to ionization potentia

An integration approach is developed to calculate ionization potentials(IPs),and electron affinities(EAs),which is an extension of the D-ΔMBPT(2) method [1].

会议

Aggregation-induced emission mechanism of dimethoxy-tetraphenylethylene in water solution:Molecular

The aggregation-induced emission(AIE) effect was found by Tangs group in 2001[1],which extends the application scope of luminescent aggregation processmaterials.

会议

Comparison of the effective fragment potential method with symmetry-adapted perturbation theory for

Intermolecular interaction energies provide important insight into chemical systems by allowing us to study the relationship between predicted energies and the physical and chemical properties observe

会议

An energy decomposition analysis for second-order M(o)ller--Plesset perturbation theory based on abs

Intermolecular interactions control the properties and behaviors of a wide variety of systems.

会议

Perspectives on the energy landscape of Au-Cl binary system from the structural phase diagram of Aux

Ligand-protected gold(Au-L) nanoclusters have attracted much attention,where the reported electronic and geometric structures show great diversity.

会议

From electronic structure calculations to hydration of clusters containing one bisulphate ion,sulphu

Secondary aerosol particles are formed in many locations around the Earths atmosphere and they are known to affect Human health and climate.

会议

Excited-state proton coupled electron transfer between photolyase and the damaged DNA through water

Photolyase enzyme absorbs blue light to repair the damaged DNA through a cyclic electron transfer reaction.A description of the underlying mechanism has proven to be a challenging issue for both exper

会议

Critical analysis of the effects of local projection and Coulomb anisotropy in the LDA+U approach

Local density approximation plus the Hubbard U correction(LDA+U) method is widely used in first-principles studies of strongly correlated systems,as it can give qualitatively(and sometimes,semi-quanti

会议

Density functional theory investigations on the molecular structure and 1H NMR spectral analysis of

Epidermal growth factor receptor(EGFR) is a cell membrane receptor consisting of an extracellular Ligand binding domain and an intracellular tyrosine kinase domain[1].

会议

Full System Quantum Mechanical Calculation of Protein-Ligand Interaction Energy with Subsystem Densi

An accurate model for calculating the free energy of binding of small molecules with receptor proteins is the Holy Grail in computer aided drug discovery and design.

会议