Volume 20; Issue 10

Journal of Molecular Modeling

Volume 20; Issue 10

1

Combined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of human serum albumin

Aghaee, Elham, Ghasemi, Jahan B., Manouchehri, Firouzeh, Balalaie, Saeed

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 5.26 MB

english, 2014

2

Hybrid coarse-grained/atomistic model of “chitosan + carbon nanostructures” composites

Kossovich, Elena L., Kirillova, Irina V., Kossovich, Leonid Yu., Safonov, Roman A., Ukrainskiy, Dmitriy V., Apshtein, Svetlana A.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.16 MB

english, 2014

3

Theoretical study on the tautomerization of 1,5-diaminotetrazole (DAT)

He, Piao, Zhang, Jian-Guo, Feng, Li-Na, Wang, Kun, Zhang, Tong-Lai, Zhang, Shao-Wen

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 607 KB

english, 2014

4

Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors

Djeradi, Houria, Rahmouni, Ali, Cheriti, Abdelkrim

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 598 KB

english, 2014

5

Theoretical study of polaron binding energy in conformationally disrupted oligosilanes

Hanulikova, Barbora, Kuritka, Ivo

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.56 MB

english, 2014

6

Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations

Azamat, Jafar, Khataee, Alireza, Joo, Sang Woo

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.51 MB

english, 2014

7

Molecular modeling and simulation of the human eNOS reductase domain, an enzyme involved in the release of vascular nitric oxide

Devika, N. T., Amresh, Prakash, Hassan, Md. Imtiyaz, Ali, B. M. Jaffar

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.65 MB

english, 2014

8

Analysis of the structure and dynamics of human serum albumin

Guizado, T. R. Cuya

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 3.93 MB

english, 2014

9

Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid

Liu, Junbo, Dai, Zhengqiang, Li, Bo, Tang, Shanshan, Jin, Ruifa

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.20 MB

english, 2014

10

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

Marjolin, Aude, Gourlaouen, Christophe, Clavaguéra, Carine, Ren, Pengyu Y., Piquemal, Jean-Philip, Dognon, Jean-Pierre

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 495 KB

english, 2014

11

Why strategies to controlLeishmaniaspp. multiplication based on the use of proteinase inhibitors should consider multiple targets and not only a single enzyme

Alves, Carlos Roberto, Pereira, Bernardo Acácio Santini, Silva-Almeida, Mariana, da Silva, Franklin Souza

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.10 MB

english, 2014

12

Structural characteristics of liquid nitromethane at the nanoscale confinement in carbon nanotubes

Liu, Yingzhe, Lai, Weipeng, Yu, Tao, Ge, Zhongxue, Kang, Ying

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.08 MB

english, 2014

13

Triptan partition in model membranes

Wood, Irene, Pickholz, Mónica

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 3.41 MB

english, 2014

14

Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp =η5-C5H5)

Huo, Suhong, Meng, Decheng, Zhang, Xiayan, Meng, Lingpeng, Li, Xiaoyan

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 530 KB

english, 2014

15

Theoretical investigations on charge-transfer properties of pentacenequinone derivatives as n-type organic semiconductors

Yin, Jun, Hu, Yong, Ju, Xue-Hai

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 815 KB

english, 2014

16

A post-HF study on the interaction of iodine with small polyaromatic hydrocarbons

Sütay, Berkay, Yurtsever, Mine, Yurtsever, Ersin

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

17

Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations

Xu, Kai, Wei, Dong-Qing, Chen, Xiang-Rong, Ji, Guang-Fu

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 4.05 MB

english, 2014

18

Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K

Mishra, Bhupesh Kumar, Singh, Hari Ji, Tiwari, Laxmi

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 635 KB

english, 2014

19

Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution

Roussel, Guillaume, Michaux, Catherine, Perpète, Eric A.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.68 MB

english, 2014

20

On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interfaces

Vöhringer-Martinez, Esteban, Dörner, Ciro, Abel, Bernd

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 669 KB

english, 2014

21

Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode

Ma, Wenqiang, Chen, Fuyi, Zhang, Nan, Wu, Xiaoqiang

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 695 KB

english, 2014

22

Mechanistic aspects of superacid mediated condensation of polyphenols with ketones. Implications for polymer synthesis

López, Gustavo, Cruz, Olivia H., Garza, Lilian I. Olvera, Zolotukhin, Mikhail G., Fomine, Serguei

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1007 KB

english, 2014

23

The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study

Qian, Wen, Shu, Yuanjie, Li, Huarong, Ma, Qing

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.12 MB

english, 2014

24

Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study

Li, Leijiao, Liu, Xiaojuan, Feng, Jing, Song, Shuyan, Zhang, Hongjie

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 981 KB

english, 2014

25

Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine

Liu, Jinfeng, He, Xiao, Zhang, John Z. H.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.34 MB

english, 2014

26

Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics study

Li, Peng, Niu, Wenxia, Gao, Tao, Wang, Hongyan

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.78 MB

english, 2014

27

Application of 4D-QSAR studies to a series of benzothiophene analogs

Caldas, Giovana Baptista, Ramalho, Teodorico C., da Cunha, Elaine F. F.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 669 KB

english, 2014

28

Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH3(X = F, OH, NC, CN, and FCC) complex

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

29

Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters

Zhao, Shuang, Tian, XinZhe, Liu, JunNa, Ren, YunLai, Wang, JianJi

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.34 MB

english, 2014

30

Bonding analysis of telluroketones H2A = Te (A = C, Si, Ge)

Jaufeerally, Naziah B., Ramasami, Ponnadurai, Jerabek, Paul, Frenking, Gernot

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 727 KB

english, 2014

31

Probing the electronic structures and properties of neutral and charged arsenic sulfides [AsnS2(−1,0,+1),n = 1–6] with Gaussian-3 theory

Hou, Liyuan, Yang, Jucai, Ning, Hongmei

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 2.28 MB

english, 2014

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