Volume 22; Issue 3

Journal of Molecular Modeling

Volume 22; Issue 3

1

Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)

Liu, Lixun, Meng, Lingpeng, Zhang, Xueying, Zeng, Yanli

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.38 MB

english, 2016

2

Mechanistic investigation of palladium-catalyzed amidation of aryl halides

Liang, Yun, Ren, Ying, Jia, Jianfeng, Wu, Hai-Shun

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.91 MB

english, 2016

3

Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach

Watkins, Marquita, Sizochenko, Natalia, Rasulev, Bakhtiyor, Leszczynski, Jerzy

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.72 MB

english, 2016

4

DFT investigation on the decarboxylation mechanism oforthohydroxy benzoic acids with acid catalysis

Hu, Yanying, Gao, Lu, Dai, Zhoutong, Sun, Guojuan, Zhang, Tongcun, Jia, Shiru, Dai, Yujie, Zhang, Xiuli

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.58 MB

english, 2016

5

Using the general-purpose reactivity indicator: challenging examples

Anderson, James S. M., Melin, Junia, Ayers, Paul W.

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.38 MB

english, 2016

6

Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain

Szarek, Paweł, Wegner, Wojciech, Grochala, Wojciech

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.17 MB

english, 2016

7

Mechanisms and reactivity differences for the cobalt-catalyzed enantioselective intramolecular hydroacylation of ketones and alkenes: insights from density functional calculations

Meng, Qingxi, Wang, Fen

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.26 MB

english, 2016

8

Molecular dynamics simulation of coarse-grained poly(L-lysine) dendrimers

Rahimi, Ali, Amjad-Iranagh, Sepideh, Modarress, Hamid

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.29 MB

english, 2016

9

Comparative theoretical study of the structures and stabilities of four typical gadolinium carboxylates in different scintillator solvents

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.25 MB

english, 2016

10

Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature

Gao, Rui, He, Xuelian, Zhang, Haiyang, Shao, Yunqi, Liu, Zhen, Liu, Boping

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.42 MB

english, 2016

11

Enhancing effect of metal coordination interaction on pnicogen bonding

Tang, Qingjie, Li, Qingzhong

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.12 MB

english, 2016

12

Comparative modeling and molecular dynamics suggest high carboxylase activity of theCyanobiumsp. CACIAM14 RbcL protein

Siqueira, Andrei Santos, Lima, Alex Ranieri Jerônimo, Dall’Agnol, Leonardo Teixeira, de Azevedo, Juliana Simão Nina, da Silva Gonçalves Vianez, João Lídio, Gonçalves, Evonnildo Costa

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.03 MB

english, 2016

13

Molecular dynamics simulations of a lithium/sodium carbonate mixture

Ottochian, Alistar, Ricca, Chiara, Labat, Frederic, Adamo, Carlo

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.10 MB

english, 2016

14

On the vibrational behavior of single- and double-walled carbon nanotubes under the physical adsorption of biomolecules in the aqueous environment: a molecular dynamics study

Ajori, S., Ansari, R., Darvizeh, M.

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 2.67 MB

english, 2016

15

Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration

Huang, Jinfeng, Zhu, Yali, Sun, Bin, Yao, Yuan, Liu, Junjun

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 638 KB

english, 2016

16

Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation

Mhashal, Anil R., Choudhury, Chandan Kumar, Roy, Sudip

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 3.63 MB

english, 2016

17

Dynamic mechanical characterization of CNT–PP nanocomposites

Mandal, A., Singh, S. P., Prasad, R.

Journal:

Journal of Molecular Modeling

Year:

2016

Language:

english

File:

PDF, 1.85 MB

english, 2016