Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 9

Results: 25

Identification of a RON tyrosine kinase receptor binding peptide using phage display technique and computational modeling of its binding mode.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3437-2

By:

Zarei, Omid;
Benvenuti, Silvia;
Ustun-Alkan, Fulya;
Hamzeh-Mivehroud, Maryam;
Dastmalchi, Siavoush

Publication type:

Article

Docking-assisted 3D-QSAR studies on xanthones as α-glucosidase inhibitors.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3438-1

By:

Zheng, Xuehua;
Zhou, Siyuan;
Zhang, Chen;
Wu, Deyan;
Luo, Hai-Bin;
Wu, Yinuo

Publication type:

Article

Re-examining the procedure for simulating polymer T using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3439-0

By:

Wu, Chaofu

Publication type:

Article

Exploring the binding energy profiles of full agonists, partial agonists, and antagonists of the α7 nicotinic acetylcholine receptor.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3419-4

By:

Tabassum, Nargis;
Ma, Qianyun;
Wu, Guanzhao;
Jiang, Tao;
Yu, Rilei

Publication type:

Article

Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3441-6

By:

Parravicini, Oscar;
Bogado, M.;
Rojas, Sebastián;
Angelina, Emilio;
Andujar, Sebastián;
Gutierrez, Lucas;
Cabedo, Nuria;
Sanz, M.;
López-Gresa, M.;
Cortes, Diego;
Enriz, Ricardo

Publication type:

Article

Non-deformed singular and non-singular exponential-type potentials.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3423-8

By:

Pe na, J. J.;
Ovando, G.;
Morales, J.;
García-Ravelo, J.

Publication type:

Article

Binding of anticancer drug daunomycin to a TGGGGT G-quadruplex DNA probed by all-atom molecular dynamics simulations: additional pure groove binding mode and implications on designing more selective G-quadruplex ligands.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3417-6

By:

Shen, Zhanhang;
Mulholland, Kelly;
Zheng, Yujun;
Wu, Chun

Publication type:

Article

Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3418-5

By:

Devi, Rajendran;
Khrenova, Maria;
Israel, Samuel;
Anzline, Chellam;
Astakhov, Andrey;
Tsirelson, Vladimir

Publication type:

Article

Modeling DMPC lipid membranes with SIRAH force-field.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3426-5

By:

Barrera, Exequiel;
Frigini, Ezequiel;
Porasso, Rodolfo;
Pantano, Sergio

Publication type:

Article

NLScore: a novel quantitative algorithm based on 3 dimensional structural determinants to predict the probability of nuclear localization in proteins containing classical nuclear localization signals.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3420-y

By:

Hari, P.;
Sridhar, T.;
Kumar, R.

Publication type:

Article

Structural phase transition of BeTe: an ab initio molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3422-9

By:

Alptekin, Sebahaddin

Publication type:

Article

Polaron dynamics in oligoacene stacks.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3424-7

By:

Pereira Junior, Marcelo;
Ribeiro Junior, Luiz

Publication type:

Article

The search for new powerful energetic transition metal complexes based on 3,3′-dinitro-5,5′-bis-1,2,4-triazole-1,1′-diolate anion: a DFT study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3425-6

By:

Wu, Qiong;
Kou, Bo;
Zhang, Zewu;
Hang, Zusheng;
Zhu, Weihua

Publication type:

Article

Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3427-4

By:

Jeong, Keunhong;
Jeon, YongGoon;
Kwon, Soonmo

Publication type:

Article

Insights into the self-assembly steps of cyanuric acid toward rosette motifs: a DFT study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3428-3

By:

Petelski, Andre;
Peruchena, Nélida;
Pamies, Silvana;
Sosa, Gladis

Publication type:

Article

The adsorption of NO, NH, N on carbon surface: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3429-2

By:

Wang, Jiayong;
Yang, Mo;
Deng, Debing;
Qiu, Shuxia

Publication type:

Article

Reconnoitring the current characteristics of the double C fullerene molecular device in two probe configuration.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3430-9

By:

Kaur, Rupendeep;
Kaur, Noorinder

Publication type:

Article

Theoretical analysis of C-F bond cleavage mediated by cob[I]alamin-based structures.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3431-8

By:

Cortés-Arriagada, D.;
Toro-Labbe, A.;
Mora, J.;
Rincón, L.;
Mereau, R.;
Torres, F.

Publication type:

Article

DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe cluster.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3432-7

By:

Dao, Duy;
Hieu, Truong;
Pham, Thong;
Tuan, Dinh;
Nam, Pham;
Obot, Ime

Publication type:

Article

D2BIA-flexible, not (explicitly) arbitrary and reference/structurally invariant-a very effective and improved version of the D3BIA aromaticity index.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3433-6

By:

Firme, Caio;
Araújo, Diógenes

Publication type:

Article

On understanding the chemical origin of band gaps.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3434-5

By:

Contreras-García, J.;
Cardenas, Carlos

Publication type:

Article

Heteroatom and solvent effects on molecular properties of formaldehyde and thioformaldehyde symmetrically disubstituted with heterocyclic groups CHY (where Y = O-Po).

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3435-4

By:

Matczak, Piotr;
Domagała, Małgorzata

Publication type:

Article

Effect of pristine and functionalized single- and multi-walled carbon nanotubes on CO separation of mixed matrix membranes based on polymers of intrinsic microporosity (PIM-1): a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3436-3

By:

Golzar, Karim;
Modarress, Hamid;
Amjad-Iranagh, Sepideh

Publication type:

Article

A density functional theory study of the decomposition mechanism of nitroglycerin.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3440-7

By:

Pei, Liguan;
Dong, Kehai;
Tang, Yanhui;
Zhang, Bo;
Yu, Chang;
Li, Wenzuo

Publication type:

Article

A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 9, p. 1, doi. 10.1007/s00894-017-3390-0

By:

Öztürk, Gülşen;
Subari, Salih;
Şeker, Sevil;
Toğrul, Mahmut;
Kocakay, Şafak;
Ercan, Selami;
Pirinççioğlu, Necmettin

Publication type:

Article