DOX:a new computational protocol for accurately predicting of the protein-ligand binding geometric p

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户:qq13545197270
下载到本地 , 更方便阅读
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
Recently,molecular docking techniques have been widely used to predict the proteinli-gand binding-modes when the absent of the crystal complexes structures.
其他文献
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
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
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
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
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
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.
会议
Small GTPases plays regulatory role in cellular signalling where they act as binary molecular switches.Their activity solely depends on which molecule(GTP or GDP) is currently bound with them.
会议
Bacterial infections and antibiotic resistance pose major challenges to human health that necessitates identification of novel antibiotic targets and new drug molecules.
会议
In this study,the use of molecular dynamics(MD) simulations to reveal how mutations alter the structure and organization of enzyme active sites is presented.
会议
DFT molecular dynamics(DFT-MD) calculations have been increasingly used as a means for generating several kind of spectra through the Fourier transform of specific autocorrelation functions[1].
会议