Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 4

Results: 36

Carborane tuning on iridium complexes: redox-switchable second-order NLO responses.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2650-0

By:

Wang, Jiao;
Wang, Wen-Yong;
Fang, Xin-Yan;
Qiu, Yong-Qing

Publication type:

Article

The DFT local reactivity descriptors of α-tocopherol.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2644-y

By:

Fabijanić, Ivana;
Jakobušić Brala, Cvijeta;
Pilepić, Viktor

Publication type:

Article

Molecular dynamics simulation and conformational analysis of some catalytically active peptides.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2645-x

By:

Honarparvar, Bahareh;
Skelton, Adam A.

Publication type:

Article

Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2642-0

By:

do Nascimento, Rafael R.;
Lima, Filipe C. D. A.;
Gonçalves, Marcos B.;
Errico, Leonardo A.;
Rentería, Mario;
Petrilli, Helena M.

Publication type:

Article

Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cages.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2632-2

By:

Zhang, Jianying;
Gong, Xuedong

Publication type:

Article

In silico identification of novel kinase inhibitors by targeting B-Rafv660e from natural products database.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2647-8

By:

Wang, Zi-jie;
Wan, Zhi-ning;
Chen, Xu-dong;
Wu, Chuan-fang;
Gao, Guo-long;
Liu, Rong;
Shi, Zheng;
Bao, Jin-ku

Publication type:

Article

Symmetric nested complexes of fullerenes.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2646-9

By:

Mar, Naveicy;
Sansores, Luis Enrique;
Muhl, Stephen;
Ramos, Estrella;
Salcedo, Roberto

Publication type:

Article

Microsolvation and hydration enthalpies of CaS2O3(H2O)n (n = 0–19) and S2O32−(H2O)n (n = 0–16): an ab initio study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2638-9

By:

Rosas-García, Victor M.;
Sáenz-Tavera, Isabel del Carmen;
Rojas-Unda, María del Rosario

Publication type:

Article

The N2O activation by Rh5 clusters. A quantum chemistry study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2633-1

By:

Olvera-Neria, Oscar;
Avilés, Roberto;
Francisco-Rodríguez, Héctor;
Bertin, Virineya;
García-Cruz, Raúl;
González-Torres, Julio César;
Poulain, Enrique

Publication type:

Article

Theoretical study of the Wittig reaction of cyclic ketones with phosphorus ylide.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2571-y

By:

Jarwal, Nisha;
Thankachan, Pompozhi Protasis

Publication type:

Article

Theoretical study of the mechanism of highly diastereoselective formation of a strained 3-azabicyclo[3.2.0]heptane derivative.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2636-y

By:

Nemati, Maryam;
Arshadi, Nematollah

Publication type:

Article

Influence of GHz electric fields on the mechanical properties of a microtubule.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2637-x

By:

Setayandeh, S. S.;
Lohrasebi, A.

Publication type:

Article

Environmental polarity induces conformational transitions in a helical peptide sequence from bacteriophage T4 lysozyme and its tandem duplicate: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2621-5

By:

Kaur, Harpreet;
Sasidhar, Yellamraju U.

Publication type:

Article

The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H3SiH···XOH (X = F, Cl, and Br)

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2616-2

By:

Oliveira, Boaz G.;
Zabardasti, Abedin;
Goudarziafshar, Hamid;
Salehnassaj, Maryam

Publication type:

Article

Analysis of the flexibility and stability of the structure of magainin in a bilayer, and in aqueous and nonaqueous solutions using molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2622-4

By:

Esmaili, Elham;
Shahlaei, Mohsen

Publication type:

Article

Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-l-serine sulfhydrylase of Entamoeba histolytica: an in silico study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2631-3

By:

Yadava, Umesh;
Shukla, Bindesh Kumar;
Roychoudhury, Mihir;
Kumar, Devesh

Publication type:

Article

Mechanistic insights from molecular dynamic simulation of Rv0045c esterase in Mycobacterium tuberculosis.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2630-4

By:

Sherlin, Durairaj;
Anishetty, Sharmila

Publication type:

Article

The effect of ligands on the thermal stability of sulfotransferases: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2625-1

By:

Zhang, Pu-pu;
Zhao, Li;
Long, Shi-yang;
Tian, Pu

Publication type:

Article

First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2583-7

By:

Liang Bian;
Jin-bao Xu;
Mian-xin Song;
Fa-qin Dong;
Hai-liang Dong;
Fa-Nian Shi;
Xiao-Yan Zhang;
Tao Duan

Publication type:

Article

New insights into the insertion reactions of germylenoid HGeLiF with RH (R = F, OH, NH).

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2626-0

By:

Yan, Bingfei;
Li, Wenzuo;
Xiao, Cuiping;
Liu, Zhenbo;
Li, Qingzhong;
Cheng, Jianbo

Publication type:

Article

Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2615-3

By:

Esrafili, Mehdi D.;
Ghanbari, Mozhgan;
Nurazar, Roghaye;
Nematollahi, Parisa

Publication type:

Article

Relative stabilities of HCl•H2SO4•HNO3 aggregates in polar stratospheric clouds.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2611-7

By:

Verdes, Marian;
Paniagua, M.

Publication type:

Article

Reactivity indices for natural bond orbitals: a new methodology.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2610-8

By:

Sánchez-Márquez, Jesús

Publication type:

Article

Hylleraas hydride binding energy: diatomic electron affinities.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2598-0

By:

Chen, Edward S.;
Keith, Herman;
Lim, Tristan;
Pham, Dang;
Rosenthal, Reece;
Herder, Charles;
Pai, Sunil;
Flores, R. A.;
Chen, Edward C. M.

Publication type:

Article

Understanding the azeotropic diethyl carbonate–water mixture by structural and energetic characterization of DEC(H2O)n heteroclusters.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2593-5

By:

Ripoll, Juan D.;
Mejía, Sol M.;
Mills, Matthew J. L.;
Villa, Aída L.

Publication type:

Article

Electronic structure of modelized vs. real carbon-chain containing organometallic dinuclear complexes: similarities and differences.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2623-3

By:

Ladjarafi, Abdelkader;
Costuas, Karine;
Meghezzi, Hacène;
Halet, Jean-François

Publication type:

Article

Effect of collision energy on the reaction mechanism of C(3P) + OH(X2Π) → CO(X1Σ+) + H(2S).

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2634-0

By:

Yanru Huang

Publication type:

Article

Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2627-z

By:

Czeleń, Przemysław;
Szefler, Beata

Publication type:

Article

Conformational landscape and low lying excited states of imatinib.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2639-8

By:

Vinţeler, Emil;
Stan, Nicoleta-Florina;
Luchian, Raluca;
Căinap, Călin;
Prates Ramalho, João P.;
Chiş, Vasile

Publication type:

Article

Computational study of missense mutations in phenylalanine hydroxylase.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2620-6

By:

Réblová, Kamila;
Kulhánek, Petr;
Fajkusová, Lenka

Publication type:

Article

Electronic effects of the substituent on the dioxygen-activating abilities of substituted iron tetraphenylporphyrins: a theoretical study.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2619-z

By:

Haiyan Fu;
Meijuan Cao;
Yuanbin She;
Zhicheng Sun;
Yanmin Yu

Publication type:

Article

A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2591-7

By:

Kozlowska, Mariana;
Goclon, Jakub;
Rodziewicz, Pawel

Publication type:

Article

AQM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes of E. coli purine nucleoside phosphorylase and its mutants with formycin A.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2602-8

By:

Sobieraj, M.;
Krzyśko, K. A.;
Jarmuła, A.;
Kalinowski, M. W.;
Lesyng, B.;
Prokopowicz, M.;
Cieśla, J.;
Gojdź, A.;
Kierdaszuk, B.

Publication type:

Article

Pressure-imposed changes of benzoic acid crystals.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2635-z

By:

Cysewski, Piotr

Publication type:

Article

Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2624-2

By:

Tu, Wei;
Tan, Yi;
Rege, Omkar;
Manzhos, Sergei

Publication type:

Article

Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CFCFCH(O)OCH/CFCFCHOCHO).

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2629-x

By:

Bhattacharjee, Debajyoti;
Mishra, Bhupesh;
Deka, Ramesh

Publication type:

Article

Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 4

Carborane tuning on iridium complexes: redox-switchable second-order NLO responses.

The DFT local reactivity descriptors of α-tocopherol.

Molecular dynamics simulation and conformational analysis of some catalytically active peptides.

Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters.

Comparative theoretical investigation of the structures, energetics, and stabilities of C<sub>7</sub>N<sub>5</sub>H<sub>11</sub>cages.

In silico identification of novel kinase inhibitors by targeting B-Raf<sup>v660e</sup> from natural products database.

Symmetric nested complexes of fullerenes.

Microsolvation and hydration enthalpies of CaS<sub>2</sub>O<sub>3</sub>(H<sub>2</sub>O)<sub>n</sub> (n = 0–19) and S<sub>2</sub>O<sub>3</sub><sup>2−</sup>(H<sub>2</sub>O)<sub>n</sub> (n = 0–16): an ab initio study.

The N<sub>2</sub>O activation by Rh<sub>5</sub> clusters. A quantum chemistry study.

Theoretical study of the Wittig reaction of cyclic ketones with phosphorus ylide.

Theoretical study of the mechanism of highly diastereoselective formation of a strained 3-azabicyclo[3.2.0]heptane derivative.

Influence of GHz electric fields on the mechanical properties of a microtubule.

Environmental polarity induces conformational transitions in a helical peptide sequence from bacteriophage T4 lysozyme and its tandem duplicate: a molecular dynamics simulation study.

The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H<sub>3</sub>SiH···HOX and H<sub>3</sub>SiH···XOH (X = F, Cl, and Br)

Analysis of the flexibility and stability of the structure of magainin in a bilayer, and in aqueous and nonaqueous solutions using molecular dynamics simulations.

Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-l-serine sulfhydrylase of Entamoeba histolytica: an in silico study.

Mechanistic insights from molecular dynamic simulation of Rv0045c esterase in Mycobacterium tuberculosis.

The effect of ligands on the thermal stability of sulfotransferases: a molecular dynamics simulation study.

First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO.

New insights into the insertion reactions of germylenoid HGeLiF with RH (R = F, OH, NH).

Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube.

Relative stabilities of HCl•H<sub>2</sub>SO<sub>4</sub>•HNO<sub>3</sub> aggregates in polar stratospheric clouds.

Reactivity indices for natural bond orbitals: a new methodology.

Hylleraas hydride binding energy: diatomic electron affinities.

Understanding the azeotropic diethyl carbonate–water mixture by structural and energetic characterization of DEC(H<sub>2</sub>O)<sub>n</sub> heteroclusters.

Electronic structure of modelized vs. real carbon-chain containing organometallic dinuclear complexes: similarities and differences.

Effect of collision energy on the reaction mechanism of C(<sup>3</sup>P) + OH(X<sup>2</sup>Π) → CO(X<sup>1</sup>Σ<sup>+</sup>) + H(<sup>2</sup>S).

Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2

Conformational landscape and low lying excited states of imatinib.

Computational study of missense mutations in phenylalanine hydroxylase.

Electronic effects of the substituent on the dioxygen-activating abilities of substituted iron tetraphenylporphyrins: a theoretical study.

A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule.

AQM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes of E. coli purine nucleoside phosphorylase and its mutants with formycin A.

Pressure-imposed changes of benzoic acid crystals.

Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit.

Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CFCFCH(O)OCH/CFCFCHOCHO).