2. 您的位置
3. 首页
4. 会议论文
5. How the atom charges affect intermolecular interaction:the detailed analysis of pairwise interaction

How the atom charges affect intermolecular interaction:the detailed analysis of pairwise interaction

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

【摘 要】

：

The effects of atomic partial charges on intermolecular interaction energy and the equilibration distances were studied for atom pairs of H,C,N,O,P,and S.

【作 者】

：

Yong Mao Shijun Zhong 

【机 构】

：

School of Life Science and Biotechnology,Dalian University of Technology,P.R.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

The effects of atomic partial charges on intermolecular interaction energy and the equilibration distances were studied for atom pairs of H,C,N,O,P,and S.

其他文献

Charge carrier transport in organic molecular crystals using an imaginary time path integral method

We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach,which is based on the Kubo formula for dc-conductivity,and a saddle po

会议

Coupled-cluster studies of extensive green fluorescent protein models using the reduced virtual spac

Accurate predictions of photoexcitation properties are a major challenge for modern methods of theoretical chemistry.We show here how approximate coupled-cluster singles and doubles(CC2) calculations

会议

Towards prediction of the chemistry in ionic liquids:An accurate computation of absolute pKa values

Ionic liquid(IL),the so-called "Designers solvent",has been rising to be a mainstream solvent category in recent decade for its great potentials in exploring new chemistry and industry.

会议

Molecular dynamics simulation of nitrobenzene in heterocyclic ionic liquids

The diffusions of nitrobenzene(PhNO2)in 11 pure ionic liquids(ILs)and 9 binary composite ionic liquids with the volume ratio 1:1 were examined by molecular dynamics(MD)simulation.

会议

NitrobenzeneHeterocyclic ionic liquidsMolecular dynamics simulationDiffusion

In silico analysis of the inhibition of KRAS-PDEδ interactions

About 30％ of all human cancers are directly related to several RAS mutations and abnormal cell signalling.RAS is one of the proto-oncogenes of GTPase family which regulates signalling network and cell

会议

A combination MD simulation and mixed Quantum/Classical investigation on ESPT of LSSmKate1 with larg

Fluorescent proteins(FP) have become a research hotspot in the field of biochemistry and have been widely used for in vivo markers and imaging [1].

会议

Spin transport properties in lower n-acene-graphene nanojunctions

A series of n-acene-graphene(n=3,4,5,6) devices,in which n-acene molecules are sandwiched between two Zigzag graphene nanoribbon(ZGNR) electrodes,are modeled through the spin polarized density functio

会议

Theoretical study of doubly resonant sum-frequency vibrational spectroscopy for 1,1'-bi-2-napht

By combining molecular dynamics(MD) simulation and density functional theory(DFT) calculations,we investigate the surface doubly resonant sum-frequency vibrational spectroscopy(SFVS) for a monolayer o

会议

Coupling ATP hydrolysis to large-scale conformational transitions in ABC Exporters:A multiscale comp

The ATP-binding cassette(ABC) transporter family contains more than 2,000 members that use ATP to drive large-scale conformational changes for performing important biological functions.

会议

Theoretical investigation on the catalytic mechanism of Human mitochondria malonyl coenzyme A decarb

Malonyl-CoA decarboxylase(MCD) can control the level of malonyl-CoA in cell through the decarboxylation of malonyl-CoA to acetyl-CoA,and plays an important role in regulating fatty acid metabolism and

会议