Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 1

Results: 17

Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics—quantum and molecular mechanical approaches.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04652-6

By:

Sekar, P. Chandra;
Paul, D. Meshach;
Srinivasan, E.;
Rajasekaran, R.

Publication type:

Article

Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa3 by ab initio calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04656-2

By:

Ciftci, Yasemin O.;
Evecen, Meryem;
Alp, İrem O.

Publication type:

Article

Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04658-0

By:

Minaeva, Valentina;
Minaev, Boris;
Panchenko, Alexander;
Pasychnik, Vyacheslav

Publication type:

Article

A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04624-w

By:

Ren, Fu-de;
Shi, Wen-jing;
Cao, Duan-lin;
Li, Yong-xiang;
Liu, Lin-lin;
Gao, Li

Publication type:

Article

Gaseous complex hydrides NaMH4 and Na2MH5 (M = B, Al) as hydrogen storage materials: a quantum chemical study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04601-3

By:

Tsere, Melkizedeck H.;
Pogrebnaya, Tatiana P.;
Pogrebnoi, Alexander M.

Publication type:

Article

Theoretical and experimental study of guar gum sulfation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04645-5

By:

Kazachenko, Aleksandr S.;
Akman, Feride;
Sagaama, Abir;
Issaoui, Noureddine;
Malyar, Yuriy N.;
Vasilieva, Natalya Yu.;
Borovkova, Valentina S.

Publication type:

Article

The conversion of l-lysine into l-β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04639-3

By:

Thuy, Phan Thi;
Son, Ninh The

Publication type:

Article

Role of the base Cs2CO3 on the palladium-catalyzed intramolecular cyclization of two bromoindole derivatives to yield paullone-type products.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04638-4

By:

Velásquez, Carlos A.;
Torres, Ana E.;
Gómez-Pech, Cecilia;
Ávila-Zárraga, José Gustavo;
Colmenares, Fernando

Publication type:

Article

An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04615-x

By:

Sarwan, Madhu;
M., Faisal Shareef;
Singh, Sadhna

Publication type:

Article

Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04621-z

By:

Zhang, Yiwei;
Gou, Ruijun;
Chen, Yahong

Publication type:

Article

Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04632-w

By:

Barboza, Bruno Hori;
Gomes, Orisson Ponce;
Batagin-Neto, Augusto

Publication type:

Article

Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu2+cation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04622-y

By:

Gassoumi, B.;
Mohamed, F. E. Ben;
Khedmi, N.;
Karayel, A.;
Echabaane, M.;
Ghalla, H.;
Özkınalı, S.;
Ben. Chaabane, R.

Publication type:

Article

Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04604-0

By:

Aghdasi, Peyman;
Yousefi, Shayesteh;
Ansari, Reza

Publication type:

Article

Investigation of Alpinia calcarata constituent interactions with molecular targets of rheumatoid arthritis: docking, molecular dynamics, and network approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04651-7

By:

Erusappan, Thamizharasi;
Kondapuram, Sree Karani;
Ekambaram, Sanmuga Priya;
Coumar, Mohane Selvaraj

Publication type:

Article

Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04633-9

By:

Galvez, Carolina E.;
Rocha, Mariana;
Villecco, Margarita B.;
Echeverría, Gustavo A.;
Piro, Oscar E.;
Loandos, María del H.;
Gil, Diego M.

Publication type:

Article

Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04619-7

By:

Shehzad, Rao Aqil;
Muhammad, Shabbir;
Iqbal, Javed;
Al-Sehemi, Abdullah G.;
Yaseen, Muhammad;
Aloui, Zouhaier;
Khalid, Muhammad

Publication type:

Article

Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 1, p. 1, doi. 10.1007/s00894-020-04649-1

By:

Kumar, Narinder;
Singh, Pawan;
Thapa, Khem B.;
Upadhyay, Pranav;
Kumar, Devesh

Publication type:

Article

Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 1

Unravelling the molecular effect of ocellatin-1, F1, K1 and S1, the frog-skin antimicrobial peptides to enhance its therapeutics—quantum and molecular mechanical approaches.

Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa<sub>3</sub> by ab initio calculations.

Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug.

A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field.

Gaseous complex hydrides NaMH<sub>4</sub> and Na<sub>2</sub>MH<sub>5</sub> (M = B, Al) as hydrogen storage materials: a quantum chemical study.

Theoretical and experimental study of guar gum sulfation.

The conversion of l-lysine into l-β-lysine: the role of 5′-deoxyadenosyl radical and water—a DFT study.

Role of the base Cs<sub>2</sub>CO<sub>3</sub> on the palladium-catalyzed intramolecular cyclization of two bromoindole derivatives to yield paullone-type products.

An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds.

Theoretical insight on effect of DMSO-acetonitrile co-solvent on the formation of CL-20/HMX cocrystal explosive.

Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups.

Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1–4) derivatives: Conformational studies, optoelectronic, and sensing of Cu<sup>2+</sup>cation.

Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study.

Investigation of Alpinia calcarata constituent interactions with molecular targets of rheumatoid arthritis: docking, molecular dynamics, and network approach.

Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculations.

Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level.

Molecular spectroscopy and electro-optical effect of I52 liquid crystal molecules studied under the influence of an external electric field (THz): a theoretical approach.