Works matching IS 16102940 AND DT 2010 AND VI 16 AND IP 4

Results: 19

QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 805, doi. 10.1007/s00894-009-0634-7

By:

Fayet, Guillaume;
Rotureau, Patricia;
Joubert, Laurent;
Adamo, Carlo

Publication type:

Article

Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 799, doi. 10.1007/s00894-009-0627-6

By:

Maltarollo, Vinicius G.;
Homem-de-Mello, Paula;
Honório, Kathia M.

Publication type:

Article

DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 659, doi. 10.1007/s00894-009-0623-x

By:

Krawczyk, Przemysław

Publication type:

Article

Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 669, doi. 10.1007/s00894-009-0621-z

By:

Jain, Vaibhav;
Pandey, Ashish;
Gupta, Shikhar;
Mohan, C. Gopi

Publication type:

Article

Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 789, doi. 10.1007/s00894-009-0612-0

By:

Li, Jinyu;
Zhu, Xiaolei;
Yang, Cao;
Shi, Rongwei

Publication type:

Article

DFT and MP2 study on the electrophilic addition reaction of bromine to exo-tricyclo[3.2.1.02.4]oct-6-ene.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 781, doi. 10.1007/s00894-009-0608-9

By:

Abbasoglu, Rza

Publication type:

Article

New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 693, doi. 10.1007/s00894-009-0595-x

By:

Kumar, Ashutosh;
Imran Siddiqi, Mohammad;
Miertus, Stanislav

Publication type:

Article

Exploration of the mechanism for LPFFD inhibiting the formation of β-sheet conformation of Aβ(1–42) in water.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 813, doi. 10.1007/s00894-009-0594-y

By:

Yang, Cao;
Zhu, Xiaolei;
Li, Jinyu;
Shi, Rongwei

Publication type:

Article

Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfers.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 749, doi. 10.1007/s00894-009-0593-z

By:

Delchev, Vassil B.

Publication type:

Article

The 3D structures of G-Quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 645, doi. 10.1007/s00894-009-0592-0

By:

Li, Ming-Hui;
Zhou, Yi-Han;
Luo, Quan;
Li, Ze-Sheng

Publication type:

Article

Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 629, doi. 10.1007/s00894-009-0591-1

By:

Mungalpara, Jignesh;
Pandey, Ashish;
Jain, Vaibhav;
Mohan, C. Gopi

Publication type:

Article

Thrombin allosteric modulation revisited: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 725, doi. 10.1007/s00894-009-0590-2

By:

de Amorim, Hermes Luís Neubauer;
Netz, Paulo Augusto;
Guimarães, Jorge Almeida

Publication type:

Article

A systematic study of the stabilities of cyclic boryl anions.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 713, doi. 10.1007/s00894-009-0589-8

By:

Lai, Chin-Hung;
Chou, Pi-Tai

Publication type:

Article

Structural basis for decreased affinity of Emodin binding to Val66-mutated human CK2α as determined by molecular dynamics.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 771, doi. 10.1007/s00894-009-0582-2

By:

Zhang, Na;
Zhong, Rugang

Publication type:

Article

Molecular dynamics simulation of a carboxy murine neuroglobin mutated on the proximal side: heme displacement and concomitant rearrangement in loop regions.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 759, doi. 10.1007/s00894-009-0581-3

By:

Xu, Jia;
Yin, Guowei;
Huang, Feijuan;
Wang, Baohuai;
Du, Weihong

Publication type:

Article

CoMFA and CoMSIA analyses on 4-oxo-1,4-dihydroquinoline and 4-oxo-1,4-dihydro-1,5-, -1,6- and -1,8-naphthyridine derivatives as selective CB2 receptor agonists.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 677, doi. 10.1007/s00894-009-0580-4

By:

Cichero, Elena;
Cesarini, Sara;
Mosti, Luisa;
Fossa, Paola

Publication type:

Article

Probing possible egress channels for multiple ligands in human CYP3A4: A molecular modeling study.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 607, doi. 10.1007/s00894-009-0571-5

By:

Krishnamoorthy, Navaneethakrishnan;
Gajendrarao, Poornima;
Thangapandian, Sundarapandian;
Lee, Yuno;
Lee, Keun Woo

Publication type:

Article

Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 737, doi. 10.1007/s00894-009-0558-2

By:

Duarte, Darío J. R.;
de las Vallejos, Margarita M.;
Peruchena, Nélida M.

Publication type:

Article

A UB3LYP and UMP2 theoretical investigation on unusual cation–π interaction between the triplet state HB=BH ( $$ {}^3\Sigma_g^{-} $$) and H+, Li+, Na+, Be2+ or Mg2+.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 4, p. 615, doi. 10.1007/s00894-009-0575-1

By:

Xu, Wen-zheng;
Ren, Fu-de;
Ren, Jun;
Liu, Sheng-nan;
Yue, Yuan;
Wang, Wen-liang;
Chen, Shu-sen

Publication type:

Article

Works matching IS 16102940 AND DT 2010 AND VI 16 AND IP 4

QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.

Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment.

DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines.

Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists.

Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation.

DFT and MP2 study on the electrophilic addition reaction of bromine to exo-tricyclo[3.2.1.0<sup>2.4</sup>]oct-6-ene.

New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening.

Exploration of the mechanism for LPFFD inhibiting the formation of β-sheet conformation of Aβ(1–42) in water.

Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfers.

The 3D structures of G-Quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase.

Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers.

Thrombin allosteric modulation revisited: a molecular dynamics study.

A systematic study of the stabilities of cyclic boryl anions.

Structural basis for decreased affinity of Emodin binding to Val66-mutated human CK2α as determined by molecular dynamics.

Molecular dynamics simulation of a carboxy murine neuroglobin mutated on the proximal side: heme displacement and concomitant rearrangement in loop regions.

CoMFA and CoMSIA analyses on 4-oxo-1,4-dihydroquinoline and 4-oxo-1,4-dihydro-1,5-, -1,6- and -1,8-naphthyridine derivatives as selective CB2 receptor agonists.

Probing possible egress channels for multiple ligands in human CYP3A4: A molecular modeling study.

Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials.

A UB3LYP and UMP2 theoretical investigation on unusual cation–π interaction between the triplet state HB=BH ( $$ {}^3\Sigma_g^{-} $$) and H<sup>+</sup>, Li<sup>+</sup>, Na<sup>+</sup>, Be<sup>2+</sup> or Mg<sup>2+</sup>.