Volume 16; Issue 2

Journal of Molecular Modeling

Volume 16; Issue 2

1

Evolutionary trace analysis of CYP51 family: implication for site-directed mutagenesis and novel antifungal drug design

Chunquan Sheng, Shuanghong Chen, Haitao Ji, Guoqiang Dong, Xiaoyin Che, Wenya Wang, Zhenyuan Miao, Jianzhong Yao, Jiaguo Lü, Wei Guo, Wannian Zhang

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 322 KB

english, 2010

2

Molecular-docking-guided 3D-QSAR studies of substituted isoquinoline-1,3-(2H,4H)-diones as cyclin-dependent kinase 4 (CDK4) inhibitors

Xiao-Yun Lu, Ya-Dong Chen, Ni-yue Sun, Yong-Jun Jiang, Qi-Dong You

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 344 KB

english, 2010

3

3D-QSAR study of c-Src kinase inhibitors based on docking

Ran Cao, Na Mi, Huabei Zhang

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 480 KB

english, 2010

4

Structural analysis and the effect of cyclo(His–Pro) dipeptide on neurotoxins—a dynamics and density functional theory study

Angamuthu Abiram, Ponmalai Kolandaivel

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 390 KB

english, 2010

5

Variation of reaction dynamics for OH hydrogen abstraction from glycine betweenab initiolevels of theory

Ren-Jie Lin, Chen-Chang Wu, Soonmin Jang, Feng-Yin Li

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 204 KB

english, 2010

6

New vistas in GPCR 3D structure prediction

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 443 KB

english, 2010

7

In silico QSAR studies of anilinoquinolines as EGFR inhibitors

Farhan Ahmad Pasha, Muhammad Muddassar, Anil Kumar Srivastava, Seung Joo Cho

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 329 KB

english, 2010

8

An analysis of hydrophobic interactions of thymidylate synthase with methotrexate: Free energy calculations involving mutant and native structures bound to methotrexate

Ramirededy Nageswara Reddy, Ravichandra Reddy Mutyala, Polamarasetty Aparoy, Pallu Reddanna, Mutyala Rami Reddy

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 173 KB

english, 2010

9

Cation recognition of thiacalix[2]thianthrene and p-tert-butylthiacalix[2]thianthrene and their conformers and complexes with Zn(II), Cd(II) and Hg(II): a theoretical investigation

Saowapak Kaenkaew, Ornchuree Sae-Khow, Vithaya Ruangpornvisuti

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 694 KB

english, 2010

10

Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments

Petr Kovář, Miroslav Pospíšil, Eva Káfuňková, Kamil Lang, František Kovanda

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 538 KB

english, 2010

11

Superimposition of protein structures with dynamically weighted RMSD

Di Wu, Zhijun Wu

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 533 KB

english, 2010

12

Density functional computational studies on (E)-2-[(2-Hydroxy-5-nitrophenyl)-iminiomethyl]-4-nitrophenolate

Hasan Tanak, Metin Yavuz

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 289 KB

english, 2010

13

Meta-heuristics on quantitative structure-activity relationships: study on polychlorinated biphenyls

Lorentz Jäntschi, Sorana D. Bolboacă, Radu E. Sestraş

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 255 KB

english, 2010

14

Molecule design and screening of novel unsymmetrical zinc phthalocyanine sensitizers for dye-sensitized solar cells

Hongji Cui, Ruimin Ma, Ping Guo, Qinghua Zeng, Guoqun Liu, Xianxi Zhang

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 269 KB

english, 2010

15

Theoretical description of bonding incis-W(CO)4(piperidine)2and its dimer

Mariusz P. Mitoraj, Artur Michalak

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 206 KB

english, 2010

16

Cancer-relevant biochemical targets of cytotoxicLonchocarpusflavonoids: A molecular docking analysis

Caitlin E. Cassidy, William N. Setzer

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 738 KB

english, 2010

17

A study on the interaction between 5-Methyluridine and human serum albumin using fluorescence quenching method and molecular modeling

Feng-Ling Cui, Ying-Hua Yan, Qiang-Zhai Zhang, Gui-Rong Qu, Juan Du, Xiao-Jun Yao

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 261 KB

english, 2010

18

Factor analysis of microbiological activity data and structural parameters of antibacterial quinolones

Marcin Koba, Tomasz Bączek, Katarzyna Macur, Leszek Bober, Teresa Frąckowiak, Adam Buciński, Danuta Rystok-Grabska, Jolanta Stasiak, Katarzyna Koba

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 196 KB

english, 2010

19

Efficient conformational sampling of multiconformational cyclic molecules: application to 1,4,7,10,13-Pentaoxacyclopentadecane

Bulusu Jagannadh, Kondalu R. Dharshna Priya, Laveti Chandini Devi, Gopiparthi Kranthi Sri

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 202 KB

english, 2010

20

An experimental and theoretical approach to the molecular structure of 2-{4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl}isoindoline-1,3-dione

Namık Özdemir, Muharrem Dinçer, Alaaddin Çukurovalı

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 378 KB

english, 2010

21

Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid

Nieves C. Comelli, Patricio Fuentealba, Eduardo A. Castro, Alicia H. Jubert

Journal:

Journal of Molecular Modeling

Year:

2010

Language:

english

File:

PDF, 722 KB

english, 2010