Volume 23; Issue 8

Journal of Molecular Modeling

Volume 23; Issue 8

1

A novel method for constructing continuous intrinsic surfaces of nanoparticles

Allen, Daniel T., Lorenz, Christian D.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.93 MB

english, 2017

2

Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2–DMF complex

Fedorova, Irina V., Safonova, Lyubov P.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.29 MB

english, 2017

3

Tuning the electronic and optical properties of NDT-based conjugated polymers by adopting fused heterocycles as acceptor units: a theoretical study

Cheng, Na, Zhang, Changqiao, Liu, Yongjun

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.70 MB

english, 2017

4

Thermodynamic DFT analysis of natural gas

Neto, Abel F. G., Huda, Muhammad N., Marques, Francisco C., Borges, Rosivaldo S., Neto, Antonio M. J. C.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.54 MB

english, 2017

5

The DFT-NEGF scrutiny of doped fullerene junctions

Kaur, Milanpreet, Sawhney, Ravinder Singh, Engles, Derick

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.99 MB

english, 2017

6

Aromaticity of graphene nanoflakes in a new way: fragment analysis by combination of the nucleus-independent chemical shifts and the anisotropy of current induced density

Li, Qing, Li, Chun-Min, Xu, Hong-Liang, Su, Zhong-Min

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.49 MB

english, 2017

7

Modeling and investigation of new explosive materials based on N-(3,5-dimethyl-2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine

Tamuliene, Jelena, Sarlauskas, Jonas, Bekesiene, Svajone

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.05 MB

english, 2017

8

Controlling activation barrier by carbon nanotubes as nano-chemical reactors

Méjri, Alia, Picaud, Fabien, El Khalifi, Mohammed, Gharbi, Tijani, Tangour, Bahoueddine

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.26 MB

english, 2017

9

A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs

Villegas-Escobar, Nery, Toro-Labbé, Alejandro, Becerra, Marcos, Real-Enriquez, Misael, Mora, Jose R., Rincon, Luis

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.12 MB

english, 2017

10

Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study

Ramjauny, S. U. A., Alswaidan, I. A., Jaufeerally-Safee, N. B., Rhyman, L., Ramasami, P.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.45 MB

english, 2017

11

Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study

Miranda-Quintana, Ramón Alain, González, Marco Martínez, Hernández-Castillo, David, Montero-Cabrera, Luis A., Ayers, Paul W., Morell, Christophe

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.41 MB

english, 2017

12

Probing the binding affinities of imipenem and ertapenem for outer membrane carboxylate channel D1 (OccD1) from P. aeruginosa: simulation studies

Somboon, Kamolrat, Niramitranon, Jitti, Pongprayoon, Prapasiri

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 6.14 MB

english, 2017

13

Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2

Lu, Bo, Zhang, Xueying, Meng, Lingpeng, Zeng, Yanli

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.58 MB

english, 2017

14

Investigation of naphthofuran moiety as potential dual inhibitor against BACE-1 and GSK-3β: molecular dynamics simulations, binding energy, and network analysis to identify first-in-class dual inhibitors against Alzheimer’s disease

Kumar, Akhil, Srivastava, Gaurava, Srivastava, Swati, Verma, Seema, Negi, Arvind S., Sharma, Ashok

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 6.62 MB

english, 2017

15

Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex

Meng, Rui-hong, Cao, Xiong, Hu, Shuang-qi, Hu, Li-shuang

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.21 MB

english, 2017

16

Computational study of Simultaneous synthesis of optically active (RS)-1,2,4-butanetriol trinitrate (BTTN)

Liu, Min-Hsien, Tsai, Hou-Jen, Liu, Chuan-Wen

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.20 MB

english, 2017

17

An evaluation of the reliability of the characterization of the porous structure of activated carbons based on incomplete nitrogen adsorption isotherms

Kwiatkowski, Mirosław, Hameed, Bassim H.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.06 MB

english, 2017

18

Electric-field-induced spin switch of endohedral dodecahedrane heterodimers H@C20Hn–C20Hn@M (M= Cu, Ag and Au, n = 15, 18, and 19): a theoretical study

Hou, Jianhua, Yang, Zhixiong, Li, Zhiru, Chai, Haoyu, Zhao, Ruiqi

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.00 MB

english, 2017

19

A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol

Zheng, Yan-Zhen, Xu, Jing, Liang, Qin, Chen, Da-Fu, Guo, Rui, Fu, Zhong-Min

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.80 MB

english, 2017

20

Structural and inhibition analysis of novel sulfur-rich 2-mercaptobenzothiazole and 1,2,3-triazole ligands against Mycobacterium tuberculosis DprE1 enzyme

Karan, Sumita, Kashyap, Vipin K., Shafi, Syed, Saxena, Ajay K.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 6.87 MB

english, 2017

21

Inhibition mechanism of CDK-2 and GSK-3β by a sulfamoylphenyl derivative of indoline—a molecular dynamics study

Czeleń, Przemysław

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 3.26 MB

english, 2017

22

Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons

Senturk, Ahmet Emin, Oktem, Ahmet Sinan, Konukman, Alp Er S.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.75 MB

english, 2017

23

Melting of polymeric DNA double helix at elevated temperature: a molecular dynamics approach

Kundu, Sangeeta, Mukherjee, Sanchita, Bhattacharyya, Dhananjay

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

24

A computational study of ANTA and NTO derivatives

Moxnes, John F., Frøyland, Øyvind, Risdal, Tallak

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.20 MB

english, 2017

25

Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster

Vorontsov, Alexander V., Smirniotis, Panagiotis G.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.70 MB

english, 2017

26

Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives

Naumov, Vladimir S., Ignatov, Stanislav K.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.93 MB

english, 2017

27

Oleanolic acid and ursolic acid as potential inhibitors of human salivary α-amylase: insights from in vitro assays and in silico simulations

Sun, Jiachen, Dong, Shengjie, Wu, Yueting, Zhao, Hui, Li, Xia, Gao, Wenyuan

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 6.18 MB

english, 2017