Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 7

Results: 31

Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4104-6

By:

Yang, Junxia;
Zhang, Yan;
Yang, Yongsheng;
Xue, Ying

Publication type:

Article

Rotaxane and pseudo-rotaxane molecules from molecular wires. Theoretical description.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4102-8

By:

Salcedo, Roberto;
Rios, Citlalli;
Fomina, Lioudmila;
Ibarra, Javier

Publication type:

Article

Acidity of the chlorinated phenols: DFT study and experiential affirmation.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4096-2

By:

Kheirjou, Somayyeh;
Imanzadeh, Gholamhassan;
Rezaei, Havva;
Safari, Nasimeh

Publication type:

Article

Microhydration of caesium metaborate: structural and thermochemical properties of CsBO2 + n H2O (n = 1–4) aggregates.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4094-4

By:

Khiri, Dorra;
Vandeputte, Romain;
Taamalli, Sonia;
Cantrel, Laurent;
Louis, Florent

Publication type:

Article

Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4084-6

By:

Huong, Dinh Quy;
Duong, Tran;
Nam, Pham Cam

Publication type:

Article

Water-assisted peptide bond formation between two double amino acid molecules in the gas phase.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4081-9

By:

Freza, Sylwia

Publication type:

Article

A comprehensive study on crystal structure of a novel sulfonamide-dihydroquinolinone through experimental and theoretical approaches.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4091-7

By:

Moreira, C. A.;
Custódio, J. M. F.;
Vaz, W. F.;
D'Oliveira, G. D. C.;
Noda Perez, C.;
Napolitano, H. B.

Publication type:

Article

NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4090-8

By:

Yi, Yang;
Adrjan, Bożena;
Li, Jun;
Hu, Bin;
Roszak, Szczepan

Publication type:

Article

Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4083-7

By:

Manrique-de-la-Cuba, María F.;
Gamero-Begazo, Pamela;
Valencia, Diego E.;
Barazorda-Ccahuana, Haruna L.;
Gómez, Badhin

Publication type:

Article

Experimental and molecular modeling study of a novel arylsulfonamide chalcone.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4082-8

By:

Duarte, Vitor S.;
D'Oliveira, Giulio D. C.;
Custodio, Jean M. F.;
Oliveira, Solemar S.;
Perez, Caridad Noda;
Napolitano, Hamilton B.

Publication type:

Article

Change in binding states between catabolite activating protein and DNA induced by ligand-binding: molecular dynamics and ab initio fragment molecular orbital calculations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4087-3

By:

Anan, Ryo;
Nakamura, Toshiya;
Shimamura, Kanako;
Matsushita, Yuki;
Ohyama, Tatsuya;
Kurita, Noriyuki

Publication type:

Article

Mechanical properties of carbon nanotube- and graphene-reinforced Araldite LY/Aradur HY 5052 resin epoxy composites: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4085-5

By:

Faragi, S.;
Hamedani, A.;
Alahyarizadeh, Gh.;
Minuchehr, A.;
Aghaie, M.;
Arab, B.

Publication type:

Article

Molecular modeling and computational study of the chiral-dependent structures and properties of self-assembling diphenylalanine peptide nanotubes.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4080-x

By:

Bystrov, Vladimir S.;
Zelenovskiy, Pavel S.;
Nuraeva, Alla S.;
Kopyl, Svitlana;
Zhulyabina, Olga A.;
Tverdislov, Vsevolod A.

Publication type:

Article

A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4058-8

By:

Zhu, Sheng-Hai;
Qin, Han;
Zeng, Wei;
Cai, Ying-Meng;
Jin, Xu-Yang;
Wang, Yu-Hang;
Liu, Fu-Sheng;
Tang, Bin;
Liu, Qi-Jun

Publication type:

Article

A comparative study of analytic representations of potential energy curves for O2, N2, and SO in their ground electronic states.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4079-3

By:

Araújo, Judith P.;
Alves, Marcos D.;
da Silva, Ramon S.;
Ballester, Maikel Y.

Publication type:

Article

Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4077-5

By:

Ugur, Ilke;
Schroft, Maja;
Marion, Antoine;
Glaser, Manuel;
Antes, Iris

Publication type:

Article

Molecular mechanism of vSGLT inhibition by gneyulin reveals antiseptic properties against multidrug-resistant gram-negative bacteria.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4073-9

By:

Wiczew, Daniel;
Borowska, Anna;
Szkaradek, Kinga;
Biegus, Tomasz;
Wozniak, Kamil;
Pyclik, Marcelina;
Sitarska, Magdalena;
Jaszewski, Lukasz;
Radosinski, Lukasz;
Hanus-Lorenz, Beata;
Kraszewski, Sebastian

Publication type:

Article

Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4076-6

By:

Bowen, Lucy R.;
Li, Dennis J.;
Nola, Derek T.;
Anderson, Marc O.;
Heying, Michael;
Groves, Adam T.;
Eagon, Scott

Publication type:

Article

Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug–drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙H2O complex.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4060-1

By:

Zhai, Fei-peng;
Wei, Hong-en;
Liu, Yi;
Hu, Feng-yun

Publication type:

Article

A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and quantum chemical calculations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4078-4

By:

Rasouli, Sajad;
Moghbeli, Mohammad Reza;
Nikkhah, Sousa Javan

Publication type:

Article

A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH2COOH) and HO2, HOS or HSO radicals.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4070-z

By:

Khan, Adnan Ali;
Esrafili, Mehdi D.;
Ahmad, Aziz;
Hull, Emily;
Ahmad, Rashid;
Jan, Saeed Ullah;
Ahmad, Iftikhar

Publication type:

Article

Formation and fragmentation of the tungsten clusters in gas phase.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4072-x

By:

Matúška, Ján;
Sukuba, Ivan;
Urban, Jan

Publication type:

Article

The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4071-y

By:

Chen, Xin;
Ge, Fan;
Chen, Tingting;
Lai, Nanjun

Publication type:

Article

Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4069-5

By:

Liu, Wei;
Li, Pengfei;
Mei, Ye

Publication type:

Article

Structure-based exploration of an allosteric binding pocket in the NTS1 receptor using bitopic NT(8-13) derivatives and molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4064-x

By:

Kling, Ralf Christian;
Burchardt, Carolin;
Einsiedel, Jürgen;
Hübner, Harald;
Gmeiner, Peter

Publication type:

Article

Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4063-y

By:

Tejchman, Waldemar;
Michalski, Michal;
Zborowski, Krzysztof K.;
Berski, Slawomir

Publication type:

Article

Analysis of lowest energy transitions at TD-DFT of pyrene in vacuum and solvent.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4065-9

By:

Graef, Eric L.;
Martins, João B. L.

Publication type:

Article

Density functional calculations of nickel, palladium and cadmium adsorption onto (10,0) single-walled carbon nanotube.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4062-z

By:

Aghashiri, Ali;
Fotooh, Forough Kalantari;
Hashemian, Saeedeh

Publication type:

Article

Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4050-3

By:

Kozlowska, Mariana;
Meyer, Bernd;
Rodziewicz, Pawel

Publication type:

Article

Solid state NMR and computational studies on cyclopentadienyl lithium.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4025-4

By:

Jiao, Haijun;
Bauer, Walter

Publication type:

Article

Pharmacophore modeling and virtual screening in search of novel Bruton's tyrosine kinase inhibitors.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4047-y

By:

Sharma, Aditya;
Thelma, B. K.

Publication type:

Article

Works matching IS 16102940 AND DT 2019 AND VI 25 AND IP 7

Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT.

Rotaxane and pseudo-rotaxane molecules from molecular wires. Theoretical description.

Acidity of the chlorinated phenols: DFT study and experiential affirmation.

Microhydration of caesium metaborate: structural and thermochemical properties of CsBO<sub>2</sub> + n H<sub>2</sub>O (n = 1–4) aggregates.

Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution.

Water-assisted peptide bond formation between two double amino acid molecules in the gas phase.

A comprehensive study on crystal structure of a novel sulfonamide-dihydroquinolinone through experimental and theoretical approaches.

NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine.

Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves.

Experimental and molecular modeling study of a novel arylsulfonamide chalcone.

Change in binding states between catabolite activating protein and DNA induced by ligand-binding: molecular dynamics and ab initio fragment molecular orbital calculations.

Mechanical properties of carbon nanotube- and graphene-reinforced Araldite LY/Aradur HY 5052 resin epoxy composites: a molecular dynamics study.

Molecular modeling and computational study of the chiral-dependent structures and properties of self-assembling diphenylalanine peptide nanotubes.

A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions.

A comparative study of analytic representations of potential energy curves for O<sub>2</sub>, N<sub>2</sub>, and SO in their ground electronic states.

Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock.

Molecular mechanism of vSGLT inhibition by gneyulin reveals antiseptic properties against multidrug-resistant gram-negative bacteria.

Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening.

Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug–drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙H<sub>2</sub>O complex.

A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and quantum chemical calculations.

A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH<sub>2</sub>COOH) and HO<sub>2</sub>, HOS or HSO radicals.

Formation and fragmentation of the tungsten clusters in gas phase.

The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN<sub>4</sub> doped graphene.

Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1.

Structure-based exploration of an allosteric binding pocket in the NTS1 receptor using bitopic NT(8-13) derivatives and molecular dynamics simulations.

Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study.

Analysis of lowest energy transitions at TD-DFT of pyrene in vacuum and solvent.

Density functional calculations of nickel, palladium and cadmium adsorption onto (10,0) single-walled carbon nanotube.

Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations.

Solid state NMR and computational studies on cyclopentadienyl lithium.

Pharmacophore modeling and virtual screening in search of novel Bruton's tyrosine kinase inhibitors.