Volume 25; Issue 7

Journal of Molecular Modeling

Volume 25; Issue 7

1

Density functional calculations of nickel, palladium and cadmium adsorption onto (10,0) single-walled carbon nanotube

Aghashiri, Ali, Fotooh, Forough Kalantari, Hashemian, Saeedeh

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.58 MB

english, 2019

2

Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1

Liu, Wei, Li, Pengfei, Mei, Ye

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.91 MB

english, 2019

3

Formation and fragmentation of the tungsten clusters in gas phase

Matúška, Ján, Sukuba, Ivan, Urban, Jan

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.30 MB

english, 2019

4

The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene

Chen, Xin, Ge, Fan, Chen, Tingting, Lai, Nanjun

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.11 MB

english, 2019

5

Molecular mechanism of vSGLT inhibition by gneyulin reveals antiseptic properties against multidrug-resistant gram-negative bacteria

Wiczew, Daniel, Borowska, Anna, Szkaradek, Kinga, Biegus, Tomasz, Wozniak, Kamil, Pyclik, Marcelina, Sitarska, Magdalena, Jaszewski, Lukasz, Radosinski, Lukasz, Hanus-Lorenz, Beata, Kraszewski, Sebast

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.97 MB

english, 2019

6

Water-assisted peptide bond formation between two double amino acid molecules in the gas phase

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.68 MB

english, 2019

7

Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study

Tejchman, Waldemar, Michalski, Michal, Zborowski, Krzysztof K., Berski, Slawomir

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.84 MB

english, 2019

8

A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH2COOH) and HO2, HOS or HSO radicals

Khan, Adnan Ali, Esrafili, Mehdi D., Ahmad, Aziz, Hull, Emily, Ahmad, Rashid, Jan, Saeed Ullah, Ahmad, Iftikhar

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.81 MB

english, 2019

9

Mechanical properties of carbon nanotube- and graphene-reinforced Araldite LY/Aradur HY 5052 resin epoxy composites: a molecular dynamics study

Faragi, S., Hamedani, A., Alahyarizadeh, Gh., Minuchehr, A., Aghaie, M., Arab, B.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.85 MB

english, 2019

10

Change in binding states between catabolite activating protein and DNA induced by ligand-binding: molecular dynamics and ab initio fragment molecular orbital calculations

Anan, Ryo, Nakamura, Toshiya, Shimamura, Kanako, Matsushita, Yuki, Ohyama, Tatsuya, Kurita, Noriyuki

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.77 MB

english, 2019

11

Structure-based exploration of an allosteric binding pocket in the NTS1 receptor using bitopic NT(8-13) derivatives and molecular dynamics simulations

Kling, Ralf Christian, Burchardt, Carolin, Einsiedel, Jürgen, Hübner, Harald, Gmeiner, Peter

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 3.29 MB

english, 2019

12

Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening

Bowen, Lucy R., Li, Dennis J., Nola, Derek T., Anderson, Marc O., Heying, Michael, Groves, Adam T., Eagon, Scott

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 4.04 MB

english, 2019

13

A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and quantum chemical calculations

Rasouli, Sajad, Moghbeli, Mohammad Reza, Nikkhah, Sousa Javan

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.84 MB

english, 2019

14

Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock

Ugur, Ilke, Schroft, Maja, Marion, Antoine, Glaser, Manuel, Antes, Iris

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 4.95 MB

english, 2019

15

Molecular modeling and computational study of the chiral-dependent structures and properties of self-assembling diphenylalanine peptide nanotubes

Bystrov, Vladimir S., Zelenovskiy, Pavel S., Nuraeva, Alla S., Kopyl, Svitlana, Zhulyabina, Olga A., Tverdislov, Vsevolod A.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.86 MB

english, 2019

16

Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves

Manrique-de-la-Cuba, María F., Gamero-Begazo, Pamela, Valencia, Diego E., Barazorda-Ccahuana, Haruna L., Gómez, Badhin

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.47 MB

english, 2019

17

Rotaxane and pseudo-rotaxane molecules from molecular wires. Theoretical description

Salcedo, Roberto, Rios, Citlalli, Fomina, Lioudmila, Ibarra, Javier

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.88 MB

english, 2019

18

Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution

Huong, Dinh Quy, Duong, Tran, Nam, Pham Cam

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 4.48 MB

english, 2019

19

NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine

Yi, Yang, Adrjan, Bożena, Li, Jun, Hu, Bin, Roszak, Szczepan

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1.83 MB

english, 2019

20

A comprehensive study on crystal structure of a novel sulfonamide-dihydroquinolinone through experimental and theoretical approaches

Moreira, C. A., Custódio, J. M. F., Vaz, W. F., D’Oliveira, G. D. C., Noda Perez, C., Napolitano, H. B.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.22 MB

english, 2019

21

Experimental and molecular modeling study of a novel arylsulfonamide chalcone

Duarte, Vitor S., D’Oliveira, Giulio D. C., Custodio, Jean M. F., Oliveira, Solemar S., Perez, Caridad Noda, Napolitano, Hamilton B.

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 4.19 MB

english, 2019

22

Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT

Yang, Junxia, Zhang, Yan, Yang, Yongsheng, Xue, Ying

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.13 MB

english, 2019

23

Density functional calculations of nickel, palladium and cadmium adsorption onto (10,0) single-walled carbon nanotube

Aghashiri, Ali, Fotooh, Forough Kalantari, Hashemian, Saeedeh

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.58 MB

2019

24

Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1

Liu, Wei, Li, Pengfei, Mei, Ye

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.91 MB

2019

25

Formation and fragmentation of the tungsten clusters in gas phase

Matúška, Ján, Sukuba, Ivan, Urban, Jan

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.30 MB

2019

26

Acidity of the chlorinated phenols: DFT study and experiential affirmation

Kheirjou, Somayyeh, Imanzadeh, Gholamhassan, Rezaei, Havva, Safari, Nasimeh

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 1012 KB

english, 2019

27

Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study

Tejchman, Waldemar, Michalski, Michal, Zborowski, Krzysztof K., Berski, Slawomir

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 1.84 MB

2019

28

A comparative study of analytic representations of potential energy curves for O2, N2, and SO in their ground electronic states

Araújo, Judith P., Alves, Marcos D., da Silva, Ramon S., Ballester, Maikel Y.

Journal:

Journal of Molecular Modeling

Year:

2019

File:

PDF, 2.00 MB

2019

29

Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations

Kozlowska, Mariana, Meyer, Bernd, Rodziewicz, Pawel

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 2.70 MB

english, 2019

30

Microhydration of caesium metaborate: structural and thermochemical properties of CsBO2 + n H2O (n = 1–4) aggregates

Khiri, Dorra, Vandeputte, Romain, Taamalli, Sonia, Cantrel, Laurent, Louis, Florent

Journal:

Journal of Molecular Modeling

Year:

2019

Language:

english

File:

PDF, 974 KB

english, 2019