Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 12

Results: 17

In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3858-6

By:

Zarezade, Vahid;
Abolghasemi, Marzie;
Rahim, Fakher;
Veisi, Ali;
Behbahani, Mohammad

Publication type:

Article

Studying the chemical reactivity properties of the target tumor-environment tripeptides NGR (asparagine-glycine-arginine) and RGD (arginine-glycine-aspartic acid) in their interactions with tamoxifen through conceptual density functional theory.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3868-4

By:

Landeros-Martínez, Linda-Lucila;
Glossman-Mitnik, Daniel;
Flores-Holguín, Norma

Publication type:

Article

An Occam's razor approach to chemical hardness: lex parsimoniae.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3864-8

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

Structures of the neutral and positively charged forms of the 4,4′,4″-tris(N,N-phenyl-3-methylphenylamino)triphenylamine (m-MTDATA) molecule and its dimer, and charge localization in the corresponding cationic species.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3881-7

By:

Safonov, Andrey;
Rykova, Elena;
Bagaturyants, Alexander

Publication type:

Article

Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3879-1

By:

Rathnayake, Samith;
Weerasinghe, Samantha

Publication type:

Article

Probing the mechanism of SIRT1 activation by a 1,4-dihydropyridine.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3877-3

By:

Manna, Debashri;
Bhuyan, Rajabrata;
Ghosh, Rita

Publication type:

Article

Evaluating apoenzyme-coenzyme-substrate interactions of methane monooxygenase with an engineered active site for electron harvesting: a computational study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3876-4

By:

Zhang, Sikai;
Karthikeyan, Raghupathy;
Fernando, Sandun D.

Publication type:

Article

First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3875-5

By:

Guin, Surajit;
Ghosh, Sourav Ranjan;
Jana, Atish Dipankar

Publication type:

Article

A Feynman dispersion correction: a proof of principle for MNDO.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3874-6

By:

Kriebel, Maximilian;
Weber, Konstantin;
Clark, Timothy

Publication type:

Article

Binding of histamine to the H1 receptor—a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3873-7

By:

Söldner, Christian A.;
Horn, Anselm H. C.;
Sticht, Heinrich

Publication type:

Article

Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3872-8

By:

Pounraj, P.;
Mohankumar, V.;
Pandian, M. Senthil;
Ramasamy, P.

Publication type:

Article

Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3871-9

By:

Song, Yanlin;
Lu, Xiaofang;
Sheng, Yang;
Geng, Zhiyuan

Publication type:

Article

Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3870-x

By:

Malladi, Srikanth;
Yarasi, Soujanya;
Sastry, G. Narahari

Publication type:

Article

A multiscale scheme for simulating polymer Tg.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3867-5

By:

Wu, Chaofu

Publication type:

Article

Electroic and optical properties of germanene/MoS2 heterobilayers: first principles study.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3855-9

By:

Li, Hao;
Yu, Yue;
Xue, Xuyan;
Xie, Ju;
Si, Hongzong;
Lee, Jin Yong;
Fu, Aiping

Publication type:

Article

Effect of methyl substituents in the reactivity of methylxanthines.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3857-7

By:

Coquis, Cristina;
Richaud, Arlette;
Méndez, Francisco

Publication type:

Article

DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3851-0

By:

Nobakht, Yasaman;
Arshadi, Nematollah

Publication type:

Article

Works matching IS 16102940 AND DT 2018 AND VI 24 AND IP 12

In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment.

Studying the chemical reactivity properties of the target tumor-environment tripeptides NGR (asparagine-glycine-arginine) and RGD (arginine-glycine-aspartic acid) in their interactions with tamoxifen through conceptual density functional theory.

An Occam's razor approach to chemical hardness: lex parsimoniae.

Structures of the neutral and positively charged forms of the 4,4′,4″-tris(N,N-phenyl-3-methylphenylamino)triphenylamine (m-MTDATA) molecule and its dimer, and charge localization in the corresponding cationic species.

Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach.

Probing the mechanism of SIRT1 activation by a 1,4-dihydropyridine.

Evaluating apoenzyme-coenzyme-substrate interactions of methane monooxygenase with an engineered active site for electron harvesting: a computational study.

First report of a planar and a quasi-planar Al<sub>13</sub><sup>+</sup> cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis.

A Feynman dispersion correction: a proof of principle for MNDO.

Binding of histamine to the H1 receptor—a molecular dynamics study.

Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations.

Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells.

Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study.

A multiscale scheme for simulating polymer Tg.

Electroic and optical properties of germanene/MoS<sub>2</sub> heterobilayers: first principles study.

Effect of methyl substituents in the reactivity of methylxanthines.

DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it.