Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 3

Results: 31

Molecular modeling in the age of clinical genomics, the enterprise of the next generation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3258-3

By:

Prokop, Jeremy;
Lazar, Jozef;
Crapitto, Gabrielle;
Smith, D.;
Worthey, Elizabeth;
Jacob, Howard

Publication type:

Article

Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3260-9

By:

Gray, Geoffrey;
Ma, Ning;
Wagner, Carl;
Vaart, Arjan

Publication type:

Article

Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3221-3

By:

Qi, Y.;
Lu, H.;
Zhao, Y.;
Jin, N.

Publication type:

Article

The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3237-8

By:

Bryukhanov, Ilya;
Rybakov, Andrey;
Larin, Alexander;
Trubnikov, Dmitry;
Vercauteren, Daniel

Publication type:

Article

Can Fe and Al ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3219-x

By:

Gorb, Leonid;
Shukla, Manoj

Publication type:

Article

Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3218-y

By:

Yu, Guangren;
Liu, Xiaomin;
Zhang, Xiaochun;
Chen, Xiaochun;
Liu, Zhiping;
Abdeltawab, Ahmed

Publication type:

Article

Study of structural and transport properties of argon, krypton, and their binary mixtures at different temperatures.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3261-8

By:

Ghimire, Sunil;
Adhikari, Narayan

Publication type:

Article

Theoretical calculation of polarizability isotope effects.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3236-9

By:

Moncada, Félix;
Flores-Moreno, Roberto;
Reyes, Andrés

Publication type:

Article

Subtle.Nets.Finder: finely tuned interaction networks in DNA/RNA/protein complexes.

Published in:

2017

By:

Kantardjiev, Alexander

Publication type:

Report

Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3265-4

By:

Cuny, Jerome;
Korchagina, Kseniia;
Menakbi, Chemseddine;
Mineva, Tzonka

Publication type:

Article

Photodissociation of FONO: an excited state nonadiabatic dynamics study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3238-7

By:

Hilal, Allaa;
Hilal, Rifaat

Publication type:

Article

Structural dependence of MEH-PPV chromism in solution.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3239-6

By:

de Magalhães, Carlos;
Savedra, Ranylson;
Dias, Karina;
Ramos, Rodrigo;
Siqueira, Melissa

Publication type:

Article

Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3242-y

By:

Wang, Quanyu;
Ji, Zhuan;
Han, Bo

Publication type:

Article

The influence of Sc doping on structural, electronic and optical properties of BeO, MgO and CaO nanocages: a DFT study.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3243-x

By:

Omidi, Masoomeh;
Shamlouei, Hamid;
Noormohammadbeigi, Motahareh

Publication type:

Article

Polaron stability in oligoacene crystals.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3244-9

By:

Pereira Junior, Marcelo;
Ribeiro Junior, Luiz

Publication type:

Article

Conformation analysis of a novel fluorinated chalcone.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3245-8

By:

Carvalho, Paulo;
Custodio, Jean;
Vaz, Wesley;
Cirilo, Cassio;
Cidade, Amanda;
Aquino, Gilberto;
Campos, Dulcinea;
Cravo, Pedro;
Coelho, Clarimar;
Oliveira, Solemar;
Camargo, Ademir;
Napolitano, Hamilton

Publication type:

Article

Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3246-7

By:

Pereira, Tamires;
Leal, Luciano;
da Cunha, Wiliam;
Timóteo de Sousa Júnior, Rafael;
Ribeiro Junior, Luiz;
Antonio da Silva Filho, Demétrio

Publication type:

Article

Quantum mechanical treatment of As-thiol model compounds: implication for the core structure of As(III)-metallothionein.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3247-6

By:

Garla, Roobee;
Kaur, Narinder;
Bansal, Mohinder;
Garg, Mohan;
Mohanty, Biraja

Publication type:

Article

Investigation of the encapsulation of metal cations (Cu, Zn, Ca and Ba) by the dipeptide Phe-Phe using natural bond orbital theory and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3248-5

By:

Bhunia, Snehasis;
Singh, Ajeet;
Ojha, Animesh

Publication type:

Article

Computational study of Th and Np hydration and hydrolysis of Th from first principles.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3252-9

By:

Amador, Davi;
Sambrano, Julio;
Gargano, Ricardo;
Macedo, Luiz

Publication type:

Article

Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3254-7

By:

Zhao, Hongxia;
Liu, Jiaping;
Ran, Qianping;
Yang, Yong;
Shu, Xin

Publication type:

Article

Insights from molecular modeling into the selective inhibition of cathepsin S by its inhibitor.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3255-6

By:

Ahmad, Sabahuddin;
Siddiqi, Mohammad

Publication type:

Article

Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3256-5

By:

Olazarán, Fabian;
García-Pérez, Carlos;
Bandyopadhyay, Debasish;
Balderas-Rentería, Isaias;
Reyes-Figueroa, Angel;
Henschke, Lars;
Rivera, Gildardo

Publication type:

Article

The role of weak interactions in lignin polymerization.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3257-4

By:

Sánchez-González, Ángel;
Martín-Martínez, Francisco;
Dobado, J.

Publication type:

Article

Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3267-2

By:

Li, Hai-Peng;
Bi, Ze-Tong;
Fu, Wen-Yue;
Xu, Run-Feng;
Zhang, Yi;
Shen, Xiao-Peng;
Li, Ming-Xue;
Tang, Gang;
Han, Kui

Publication type:

Article

Diel oscillation in the optical activity of carotenoids in the absorption spectrum of Nannochloropsis.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3268-1

By:

Possa, Gabriela;
Santana, Hugo;
Brasil, Bruno;
Roncaratti, Luiz

Publication type:

Article

The interaction of CCl with Ng (Ng = He, Ne, Ar), O, DO and ND: rovibrational energies, spectroscopic constants and theoretical calculations.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3269-0

By:

Oliveira, Rhuiago;
Roncaratti, Luiz;
Macedo, Luiz;
Gargano, Ricardo

Publication type:

Article

First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3273-4

By:

Roy, Ria;
Mondal, Avijit;
Nandi, Prasanta

Publication type:

Article

Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3275-2

By:

Andreeva, Nadezhda;
Chaban, Vitaly

Publication type:

Article

Insight into the orientational versatility of steroid substrates-a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3278-z

By:

Panek, Anna;
Świzdor, Alina;
Milecka-Tronina, Natalia;
Panek, Jarosław

Publication type:

Article

Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3217-z

By:

Zhang, Yun;
Huang, Hong;
Liang, Zhiling;
Liu, Houhe;
Yi, Ling;
Zhang, Jinhong;
Zhang, Zhiqiang;
Zhong, Cheng;
Huang, Yugang;
Ye, Guodong

Publication type:

Article