Volume 20; Issue 5

Journal of Molecular Modeling

Volume 20; Issue 5

1

Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF

Qi, Yuhua, Ma, Jing, Xu, Chongjuan, Geng, Bing, He, Maoxia

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 467 KB

english, 2014

2

Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus

Phuong T. V. Nguyen,Haibo Yu,Paul A. Keller

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.17 MB

english, 2014

3

DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids

Mikula, Hannes, Svatunek, Dennis, Skrinjar, Philipp, Horkel, Ernst, Hametner, Christian, Fröhlich, Johannes

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.75 MB

english, 2014

4

Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8

Kalva, Sukesh, Vinod, D., Saleena, Lilly M.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.93 MB

english, 2014

5

Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations

D. Nori-shargh, S. N. Mousavi, H. Kayi

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 631 KB

english, 2014

6

Mechanism of AuCl3-catalyzed cyclization of 1-(Indol-2-yl)-3-alkyn-1-ols: a DFT study

Shao, Jingna, He, Rongxing, Shen, Wei, Li, Ming

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.20 MB

english, 2014

7

Theoretical investigations on the enhancing effect of the cation–π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH3(M = Li+, Na+, Cu+, Ag+, Au+; X = Cl, Br) complexes

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 330 KB

english, 2014

8

Fosfomycin Induced Structural Change in Fosfomycin Resistance Kinases FomA: Molecular Dynamics and Molecular Docking Studies

Y. Wu, Q. Zheng, J. Zhang, W. Chu, Y. Cui, Y. Wang, H. Zhang

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 3.03 MB

english, 2014

9

Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models

Kelterer, Anne-Marie, Uray, Georg, Fabian, Walter M. F.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 577 KB

english, 2014

10

A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture

Iuga, Cristina, Solís, Corina, Alvarez-Idaboy, J. Raúl, Martínez, Miguel Ángel, Mondragón, Ma. Antonieta, Vivier-Bunge, Annik

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

11

Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study

Torres, Ana E., Guadarrama, Patricia, Fomine, Serguei

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 242 KB

english, 2014

12

Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction

Woi, Pei Meng, Bakar, Maizathul Akmam A., Rosli, Ahmad Nazmi, Lee, Vannajan Sanghiran, Ahmad, Mohd Rais, Md Zain, Sharifuddin, Alias, Yatimah

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.57 MB

english, 2014

13

Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

du Penhoat, M. A. Hervé, López-Tarifa, P., Ghose, K. K., Jeanvoine, Y., Gaigeot, M. P., Vuilleumier, R., Politis, M. F., Bacchus-Montabonel, M. C.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 762 KB

english, 2014

14

Impact sensitivity and crystal lattice compressibility/free space

Politzer, Peter, Murray, Jane S.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 429 KB

english, 2014

15

First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene

Khosravi, Azadeh, Fereidoon, Abdolhosein, Ahangari, Morteza Ghorbanzadeh, Ganji, Masoud Darvish, Emami, Seyede Negar

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.09 MB

english, 2014

16

Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger

Prasad, Ajit Kumar, Mishra, Phool C.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1001 KB

english, 2014

17

Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study

Zhang, Hongping, He, Weidong, Luo, Xuegang, Lin, Xiaoyan, Lu, Xiong

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.01 MB

english, 2014

18

Geometries, stabilities and electronic properties of beryllium-silicon Be2Sinclusters

Zhang, Shuai, Wu, Jing-He, Cui, Jia-Wu, Lu, Cheng, Zhou, Pan-Pan, Lu, Zhi-Wen, Li, Gen-Quan

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.04 MB

english, 2014

19

Theoretical investigation of a “turn-on” fluorescent sensor induced by complexation of mercury(II) ion

Xia, Yong, Qi, Zhengjian, Sun, Yueming, Cao, Du, Ling, Huanhuan, Yang, Fan, Ji, Xin

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.17 MB

english, 2014

20

Prediction on miscibility of silicone and gasoline components by Monte Carlo simulation

Li, Qingyin, Liu, Dong, Song, Linhua, Wu, Pingping, Yan, Zifeng

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 599 KB

english, 2014

21

Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations

Strom, Alexander M., Fehling, Samuel C., Bhattacharyya, Sudeep, Hati, Sanchita

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 4.38 MB

english, 2014

22

Molecular simulation investigation on the interaction between barrier-to-autointegration factor or its Gly25Glu mutant and DNA

Shang, Yu-Dong, Zhang, Ji-Long, Zhang, Hong-Xing, Zheng, Qing-Chuan

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.80 MB

english, 2014

23

Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target

Tutone, Marco, Pantano, Licia, Lauria, Antonino, Almerico, Anna Maria

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 3.51 MB

english, 2014

24

Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst

Mazzone, Gloria, Alberto, Marta E., Sicilia, Emilia

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 548 KB

english, 2014

25

Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgnSm(n + m ≤ 7) clusters

Han, Li-Li, Kuang, Xiao-Yu, Ding, Li-Ping, Shao, Peng, Jin, Yuan-Yuan, Li, Hong-Hong

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.38 MB

english, 2014

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