Volume 23; Issue 5

Journal of Molecular Modeling

Volume 23; Issue 5

1

Investigation of the self-assembly of CS and PCL copolymers with different molecular weights in water solution by coarse-grained molecular dynamics simulation

Chang, Chun-Yi, Ju, Shin-Pon, Wang, Li-Fang, Chen, Chien-Chia, Chuang, Ying-Chen, Wu, Hong-Lin, Chen, Hsin-Tsung

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.23 MB

english, 2017

2

Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies

Sütay, Berkay, Yurtsever, Mine

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 8.98 MB

english, 2017

3

Methylation-targeted specificity of the DNA binding proteins R.DpnI and MeCP2 studied by molecular dynamics simulations

Shanak, Siba, Ulucan, Ozlem, Helms, Volkhard

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.02 MB

english, 2017

4

Computer simulations on the mechanical behaviors of biphasic calcium phosphates

Ma, Xingtao, Zhang, Li, Wu, Hong, Zhang, Xingdong, Yang, Mingli

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.22 MB

english, 2017

5

Combined UMC— DFT prediction of electron-hole coupling in unit cells of pentacene crystals

Leal, Luciano Almeida, de Souza Júnior, Rafael Timóteo, de Almeida Fonseca, Antonio Luciano, Ribeiro Junior, Luiz Antonio, Blawid, Stefan, da Silva Filho, Demetrio Antonio, da Cunha, Wiliam Ferreira

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

6

Benchmarking pKaprediction methods for Lys115 in acetoacetate decarboxylase

Liu, Yuli, Patel, Anand H. G., Burger, Steven K., Ayers, Paul W.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.31 MB

english, 2017

7

Combination of anti-hypertensive drugs: a molecular dynamics simulation study

Yousefpour, Abbas, Modarress, Hamid, Goharpey, Fatemeh, Amjad-Iranagh, Sepideh

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 5.11 MB

english, 2017

8

Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes

Jouypazadeh, Hamidreza, Farrokhpour, Hossein, Solimannejad, Mohammad

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.20 MB

english, 2017

9

A first-principles study of NinPdn(n = 1 − 5) clusters

Cervantes-Flores, Aldo, Cruz-Martínez, Heriberto, Solorza-Feria, Omar, Calaminici, Patrizia

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.41 MB

english, 2017

10

Assessing the dispersive and electrostatic components of the selenium–aromatic interaction energy by DFT

Senćanski, Milan, Djordjević, Ivana, Grubišić, Sonja

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.73 MB

english, 2017

11

Link between generalized nonidempotency and complexity measures

Nagy, Á., Romera, E.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 866 KB

english, 2017

12

The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study

Broclawik, E., Góra-Marek, K., Radoń, M., Bučko, T., Stępniewski, A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.87 MB

english, 2017

13

Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons

Safonov, A. A., Bagaturyants, A. A., Sazhnikov, V. A.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1013 KB

english, 2017

14

Metal–metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis

Schweitzer, Benjamin, Daniel, Chantal, Gourlaouen, Christophe

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.21 MB

english, 2017

15

Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches

Hu, Xueping, Xie, Jin, Hu, Song, Zhang, Li, Dong, Yanhong

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.65 MB

english, 2017

16

Theoretical study of the H + HCN → H + HNC process

Correa, Eberth, da Silva, Washington Barbosa, P. Barreto, Patricia R., Albernaz, Alessandra F.

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

17

Racemization and transesterification of alkyl hydrogeno-phenylphosphinates

Javierre, Guilhem, Fortrie, Rémy, Jean, Marion, Moraleda, Delphine, Naubron, Jean-Valère, Fotiadu, Frédéric

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.55 MB

english, 2017

18

Electrochemical oxygen reduction mechanism on FeN2-graphene

Zhang, Jing, Wang, Yuanyang, Zhu, Zhenping, Zhang, MinGang

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.57 MB

english, 2017

19

Dynamical persistence of active sites identified in maltose-binding protein

Nikolić, Dragan, Kovačev-Nikolić, Violeta

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 4.58 MB

english, 2017

20

Optical and electronic structure description of metal-doped phthalocyanines

Leal, Luciano Almeida, da Cunha, Wiliam Ferreira, Ribeiro Junior, Luiz Antonio, Pereira, Tamires Lima, Blawid, Stefan Michael, de Sousa Junior, Rafael Timóteo, da Silva Filho, Demétrio Antonio

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.72 MB

english, 2017

21

Exohedral complexes of large fullerenes, a theoretical approach

Molina, Bertha, Pérez-Manríquez, Liliana, Salcedo, Roberto

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.64 MB

english, 2017

22

An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin

James J. P. Stewart

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.36 MB

english, 2017

23

Software to obtain accurate Gaussian expansions for a wide range of radial functions

Victor García,David Zorrilla,Jesús Sánchez-Márquez…

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 582 KB

english, 2017

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