Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 2

Results: 19

The effect of group-substitution on the sensitization properties of alkynylrhenium(I) tricarbonyl diimine complexes adsorbed to TiO2(101) film surface: a theoretical study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4294-y

By:

Zhang, Ting-Ting;
Han, Hui-Ling;
Wu, Hai-Shun

Publication type:

Article

A first principle study of the structural, electronic, and temperature-dependent thermodynamic properties of graphene/MoS2 heterostructure.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4306-y

By:

Hossain, Md. Tanver;
Rahman, Md. Ashiqur

Publication type:

Article

DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N′-heterocycles.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4299-6

By:

Umar, Abdul Rashid;
Tia, Richard;
Adei, Evans

Publication type:

Article

Dynamic fluxionality of ternary Mg2BeB8 cluster: a nanocompass.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4292-0

By:

Zhang, Xiao-Ying;
Guo, Jin-Chang

Publication type:

Article

Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4298-7

By:

Li, Min;
Teng, Bing;
Lu, WenCai;
Zhang, John ZengHui

Publication type:

Article

A DFT study on the photoelectric properties of rubrene and its derivatives.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4295-x

By:

Zhang, Manman;
Hua, Zhengxia;
Liu, Wentao;
Liu, Hao;
He, Suqin;
Zhu, Chengshen;
Zhu, Yanyan

Publication type:

Article

Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4301-3

By:

Li, Hui;
Zheng, Xin;
Jia, Zishang;
Wang, Xueye

Publication type:

Article

Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4290-2

By:

Dar, Sajad Ahmad

Publication type:

Article

Transit of Procaspase-9 towards its activation. New mechanistic insights from molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4285-z

By:

Gasperin-Sánchez, Humberto;
Benítez-Cardoza, Claudia G.;
Caro-Gómez, Luis A.;
Rosas-Trigueros, Jorge L.;
Zamorano-Carrillo, Absalom

Publication type:

Article

Theoretical study of glycine amino acid adsorption on graphene oxide.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4297-8

By:

Rossi-Fernández, Ana C.;
Villegas-Escobar, Nery;
Guzmán-Angel, Daniela;
Gutiérrez-Oliva, Soledad;
Ferullo, Ricardo M.;
Castellani, Norberto J.;
Toro-Labbé, Alejandro

Publication type:

Article

Theoretical study of intramolecular hydrogen bond in selected symmetric "proton sponges" on the basis of DFT and CPMD methods.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4296-9

By:

Jezierska, Aneta;
Panek, Jarosław J.

Publication type:

Article

Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4282-2

By:

Si, Mrinal Kanti;
Saha, Anusuya;
Ganguly, Bishwajit

Publication type:

Article

Exploring the binding modes of cordycepin to human adenosine deaminase 1 (ADA1) compared to adenosine and 2'-deoxyadenosine.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4289-8

By:

Niramitranon, Jitti;
Pongprayoon, Prapasiri

Publication type:

Article

Asymmetric ligand binding in homodimeric Enterobacter cloacae nitroreductase yields the Michaelis complex for nitroaromatic substrates.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-020-4288-9

By:

Christofferson, Andrew J.

Publication type:

Article

Low-temperature dependence on the THz spectrum of CL-20/TNT energetic cocrystal by molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4270-6

By:

Shi, Lu;
Duan, Xiao-Hui;
Zhu, Li-Guo;
Pei, Chong-Hua

Publication type:

Article

In silico prediction of a new lead compound targeting enolase of trypanosomatids through structure-based virtual screening and molecular dynamic studies.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4284-0

By:

Vidhya, V. M.;
Lakshmi, B. S.;
Ponnuraj, Karthe

Publication type:

Article

A DFT study on the reaction mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy-oxazaborolidine catalyst derived from (–)-β-pinene.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4276-0

By:

Kettouche, Hichem Sadrik

Publication type:

Article

Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4281-3

By:

Cavada, Benildo Sousa;
Osterne, Vinicius Jose Silva;
Pinto-Junior, Vanir Reis;
Souza, Luiz Augusto Gomez;
Lossio, Claudia Figueiredo;
Silva, Mayara Torquato Lima;
Correia-Neto, Corneville;
Oliveira, Messias Vital;
Correia, Jorge Luis Almeida;
Neco, Antonio Hadson Bastos;
Domingos, Jorge Luiz Coelho;
Ferreira, Wandemberg Paiva;
Farias, Gil Aquino;
Nascimento, Kyria Santiago

Publication type:

Article

Screening of functional monomers and solvents for the molecular imprinting of paclitaxel separation: a theoretical study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 2, p. 1, doi. 10.1007/s00894-019-4277-z

By:

Wang, Lingling;
Yang, Fengjian;
Zhao, Xiuhua;
Li, Yuanzuo

Publication type:

Article