Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 11

Results: 31

Determination of the effects of water adsorption on the sensitivity and detonation performance of the explosive JOB-9003 by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3143-5

By:

Hang, GuiYun;
Yu, WenLi;
Wang, Tao;
Li, Zhen

Publication type:

Article

Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3149-z

By:

Sun, Chaofan;
Bai, Yanpeng;
Li, Yuanzuo;
Liu, Dejiang;
Xu, Beibei;
Wang, Qungui

Publication type:

Article

TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3151-5

By:

Cheng, Xueli

Publication type:

Article

Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3134-6

By:

Proietti, G.;
Abelak, K. K.;
Bishop-Bailey, D.;
Macchiarulo, A.;
Nobeli, I.

Publication type:

Article

Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3132-8

By:

Belaidi, Houmam;
Belaidi, Salah;
Katan, Claudine;
Latouche, Camille;
Boucekkine, Abdou

Publication type:

Article

Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3153-3

By:

Chakraborty, Debdutta;
Chattaraj, Pratim Kumar

Publication type:

Article

Conformational analysis of short polar side-chain amino-acids through umbrella sampling and DFT calculations.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3139-1

By:

Ramos, Javier;
Cruz, Victor L.

Publication type:

Article

Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3147-1

By:

Lao, Xingzhen;
Bao, Jingxiao;
Yu, Tingting;
Li, Qingqing;
Zheng, Heng

Publication type:

Article

Computational study of the interaction between NO, NO+, and NO− with H2O.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3148-0

By:

Orenha, Renato P.;
San Gregorio, Letícia R.;
Galembeck, Sérgio E.

Publication type:

Article

Mechanism for phenanthridines synthesis by nitrogenation of 2-acetylbiphenyls in acidic solution: a DFT study.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3136-4

By:

Guo, Lihui;
Zhang, Fuqiang;
Zhang, Xiang

Publication type:

Article

Planar aromaticity of DNh-symmetrical systems as a perturbed two-dimensional (2D) rigid rotor.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3146-2

By:

Tikhonov, Denis S.

Publication type:

Article

Effect of salt valency and concentration on structure and thermodynamic behavior of anionic polyelectrolyte Na+-polyethacrylate aqueous solution.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3144-4

By:

Sappidi, Praveenkumar;
Natarajan, Upendra

Publication type:

Article

DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3142-6

By:

Patra, Ranjan;
Maldivi, Pascale

Publication type:

Article

Molecular insights into the binding of phosphoinositides to the TH domain region of TIPE proteins.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3141-7

By:

Antony, Priya;
Baby, Bincy;
Vijayan, Ranjit

Publication type:

Article

Immunogenic decapeptide in melanoma immunotherapy.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3140-8

By:

Mishra, Navnit Kumar;
Sharma, Anil Kumar;
Mukherjee, Tapan Kumar

Publication type:

Article

Theoretical studies on the hydrogen-bonding interactions between luteolin and water: a DFT approach.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3128-4

By:

Zheng, Yan-Zhen;
Zhou, Yu;
Liang, Qin;
Chen, Da-Fu;
Guo, Rui

Publication type:

Article

Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3126-6

By:

Laurent, Adèle D.;
Otten, Edwin;
Le Guennic, Boris;
Jacquemin, Denis

Publication type:

Article

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3138-2

By:

García, Juan Sanz;
Alary, Fabienne;
Boggio-Pasqua, Martial;
Dixon, Isabelle M.;
Heully, Jean-Louis

Publication type:

Article

Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3137-3

By:

Conceição de Souza, Rafael;
de Medeiros Muniz, Gabriela;
Siqueira, Andrei Santos;
de Melo Lima, Adonis;
da Silva, Alessandra Pereira;
Gonçalves, Evonnildo Costa;
da Silva Gonçalves Vianez Júnior, João Lídio

Publication type:

Article

Altered torquoselectivity of fluorine in the iron-tricarbonyl-mediated thermal ring opening of 3-fluorocyclobutene: a density-functional exploration.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3125-7

By:

Prathipa, Chandresakaran;
Akilandeswari, Lakshminarayanan

Publication type:

Article

Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3135-5

By:

Barnes, Loïc;
Schindler, Baptiste;
Compagnon, Isabelle;
Allouche, Abdul-Rahman

Publication type:

Article

Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquids.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3123-9

By:

Chevrot, Guillaume;
Fileti, Eudes Eterno;
Chaban, Vitaly V.

Publication type:

Article

The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3133-7

By:

Khalilian, M. Hossein;
Mirzaei, Saber;
Taherpour, Avat Arman

Publication type:

Article

In silico study of amphiphilic nanotubes based on cyclic peptides in polar and non-polar solvent.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3122-x

By:

Vijayakumar, Vinodhkumar;
Vijayaraj, Ramadoss;
Peters, Günther H.

Publication type:

Article

Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3131-9

By:

Bacchus-Montabonel, M. C.;
Calvo, F.

Publication type:

Article

A theoretical analysis of substituent electronic effects on phosphine-borane bonds.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3127-5

By:

Sibbald, Paul A.

Publication type:

Article

Computational investigation of the properties of double furazan-based and furoxan-based energetic materials.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3112-z

By:

Xia, Mingzhu;
Chu, Yuting;
Wang, Tianyi;
Lei, Wu;
Wang, Fengyun

Publication type:

Article

3D structure prediction of histone acetyltransferase proteins of the MYST family and their interactome in Arabidopsis thaliana.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3103-0

By:

Raevsky, A. V.;
Sharifi, M.;
Samofalova, D. A.;
Karpov, P. A.;
Blume, Y. B.

Publication type:

Article

Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3108-8

By:

Laine, Marina;
Barbosa, Nuno A.;
Wieczorek, Robert;
Melnikov, Mikhail Ya.;
Filarowski, Aleksander

Publication type:

Article

Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivatives.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3130-x

By:

Júnior, Rogério;
Moura, Gustavo;
Lima, Nathalia

Publication type:

Article

A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.

Published in:

Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3119-5

By:

Stewart, James J. P.

Publication type:

Article

Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 11

Determination of the effects of water adsorption on the sensitivity and detonation performance of the explosive JOB-9003 by molecular dynamics simulation.

Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups.

TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid.

Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2.

Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data.

Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes.

Conformational analysis of short polar side-chain amino-acids through umbrella sampling and DFT calculations.

Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3.

Computational study of the interaction between NO, NO<sup>+</sup>, and NO<sup>−</sup> with H<sub>2</sub>O.

Mechanism for phenanthridines synthesis by nitrogenation of 2-acetylbiphenyls in acidic solution: a DFT study.

Planar aromaticity of D<sub>Nh</sub>-symmetrical systems as a perturbed two-dimensional (2D) rigid rotor.

Effect of salt valency and concentration on structure and thermodynamic behavior of anionic polyelectrolyte Na<sup>+</sup>-polyethacrylate aqueous solution.

DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere.

Molecular insights into the binding of phosphoinositides to the TH domain region of TIPE proteins.

Immunogenic decapeptide in melanoma immunotherapy.

Theoretical studies on the hydrogen-bonding interactions between luteolin and water: a DFT approach.

Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions.

Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?

Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein.

Altered torquoselectivity of fluorine in the iron-tricarbonyl-mediated thermal ring opening of 3-fluorocyclobutene: a density-functional exploration.

Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.

Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquids.

The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites.

In silico study of amphiphilic nanotubes based on cyclic peptides in polar and non-polar solvent.

Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates.

A theoretical analysis of substituent electronic effects on phosphine-borane bonds.

Computational investigation of the properties of double furazan-based and furoxan-based energetic materials.

3D structure prediction of histone acetyltransferase proteins of the MYST family and their interactome in Arabidopsis thaliana.

Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals.

Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivatives.

A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.