Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 5

Results: 25

A reply to: “Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts””.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05075-1

By:

Gusarov, Sergey

Publication type:

Article

B24N24 nanocage as an electronic sensor for metronidazole drug: density functional theory studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05127-6

By:

Zhou, Zhenping;
Liu, Xin;
Li, Ping

Publication type:

Article

Coumarin 343 in aqueous solution: theoretical analysis of absorption.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05122-x

By:

Savenko, Evgeniy S.;
Kostjukov, Victor V.

Publication type:

Article

Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates—a DFT approach of DPPH test.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05120-z

By:

Candido Júnior, José Roberval;
Romeiro, Luiz Antonio Soares;
Marinho, Emmanuel Silva;
Monteiro, Norberto de Kássio Vieira;
de Lima-Neto, Pedro

Publication type:

Article

Modeling of molecular ternary logic gates and circuits based on diode structures.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05118-7

By:

Safapour, Saleh;
Sabbaghi-Nadooshan, Reza;
Razaghian, Farhad;
Shokri, Aliasghar

Publication type:

Article

Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05117-8

By:

Sekar, P. Chandra;
Srinivasan, E.;
Chandrasekhar, G.;
Paul, D. Meshach;
Sanjay, G.;
Surya, S.;
Kumar, NS. Arun Raj;
Rajasekaran, R.

Publication type:

Article

Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05116-9

By:

Mehboob, Muhammad Yasir;
Hussain, Riaz;
Khan, Muhammad Usman;
Adnan, Muhammad;
Alvi, Muhammad Usman;
Yaqoob, Junaid;
Khalid, Muhammad

Publication type:

Article

Modeling and dynamical analysis of the full-length structure of factor XII with zinc.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05113-y

By:

Kılınç, Evren;
Can Timucin, Ahmet;
Selim Cinaroglu, Suleyman;
Timucin, Emel

Publication type:

Article

DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surface.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05111-0

By:

Saha, Anusuya;
Ganguly, Bishwajit

Publication type:

Article

Molecular dynamics simulation study of NH4+ and NH2− in liquid ammonia: interaction potentials, structural and dynamical properties.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05110-1

By:

Wonglakhon, Tanakorn;
Zahn, Dirk

Publication type:

Article

High-temperature thermal decomposition of iso-octane based on reactive molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05108-9

By:

Guan, Yulei;
Gao, Yanyan;
Lou, Junpeng;
Zhu, Xingzhen;
Pan, Dandan;
Ma, Haixia

Publication type:

Article

Revisiting the hydroxylation phenomenon of SiO2: a study through "hard-hard" and "soft–soft" interactions.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05107-w

By:

Gomes, Orisson P.;
Rheinheimer, João P. C.;
Dias, Leonardo F. G.;
Batagin-Neto, Augusto;
Lisboa-Filho, Paulo N.

Publication type:

Article

Symmetrical end‐capped molecular engineering of star‐shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05106-x

By:

Shahzadi, Aneeza;
Iqbal, Javed;
Akram, Sahar Javaid;
Rasool, Alvina;
El-Badry, Yaser A.;
Khera, Rasheed Ahmad

Publication type:

Article

A density functional theory study on the adsorption reaction mechanism of double CO2 on the surface of graphene defects.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05105-y

By:

Zhang, Shujie;
Liang, Zeng;
Li, Kejiang;
Zhang, Jianliang;
Ren, Shan

Publication type:

Article

Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05104-z

By:

Sanapalli, Bharat Kumar Reddy;
Yele, Vidyasrilekha;
Baldaniya, Lalji;
Karri, Veera Venkata Satyanarayana Reddy

Publication type:

Article

Identification of potent HDAC 2 inhibitors using E-pharmacophore modelling, structure-based virtual screening and molecular dynamic simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05103-0

By:

Pai, Padmini;
Kumar, Avinash;
Shetty, Manasa Gangadhar;
Kini, Suvarna Ganesh;
Krishna, Manoj Bhat;
Satyamoorthy, Kapaettu;
Babitha, Kampa Sundara

Publication type:

Article

Different metal-decorated aluminum phosphide nanotubes as hydrazine sensors for biomedical applications.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05102-1

By:

Askary, Ahmad El;
Elesawy, Basem H.;
Awwad, Nasser S.;
Ibrahium, Hala A.;
Shkir, Mohd.

Publication type:

Article

Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05100-3

By:

Ullah, Saif;
Sadia, Haleema;
Ullah, Faizan;
Jadoon, Tabish

Publication type:

Article

Revisiting the trapping of noble gases (He–Kr) by the triatomic H3+ and Li3+ species: a density functional reactivity theory study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05099-7

By:

He, Xin;
Guo, Chunna;
Li, Meng;
Zhong, Shujing;
Wan, Xinjie;
Rong, Chunying;
Chattaraj, Pratim K.;
Zhao, Dongbo

Publication type:

Article

Computational study reveals substituted benzimidazole derivatives' binding selectivity to PI3Kδ and PI3Kγ.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05096-w

By:

Zhang, Na-Na;
Bai, Xue;
Zhao, Shan-Shan;
Zheng, Xue-Mei;
Tang, Lei;
Yang, Sheng-Gang;
Zhang, Ji-Quan

Publication type:

Article

Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05095-x

By:

Bai, Hui;
Luo, Yiming;
Jiang, Jun;
Gou, Ruijun;
Zhang, Shuhai;
Hu, Wenjun

Publication type:

Article

Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05083-1

By:

Bispo, Matheus de Oliveira;
Filho, Demétrio Antônio da Silva

Publication type:

Article

Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05077-z

By:

Morales-Bayuelo, Alejandro;
Sánchez-Márquez, Jesús

Publication type:

Article

Simulations suggest double sodium binding induces unexpected conformational changes in thrombin.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05076-0

By:

Wu, Dizhou;
Salsbury Jr, Freddie R.

Publication type:

Article

In silico approach to probe the binding affinity between OMVs harboring the ZEGFR affibody and the EGF receptor.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05043-9

By:

Sepahdar, Zahra;
Saghiri, Reza;
Miroliaei, Mehran;
Salimi, Mona

Publication type:

Article

Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 5

A reply to: “Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts””.

B<sub>24</sub>N<sub>24</sub> nanocage as an electronic sensor for metronidazole drug: density functional theory studies.

Coumarin 343 in aqueous solution: theoretical analysis of absorption.

Antioxidant activity of eugenol and its acetyl and nitroderivatives: the role of quinone intermediates—a DFT approach of DPPH test.

Modeling of molecular ternary logic gates and circuits based on diode structures.

Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19.

Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells.

Modeling and dynamical analysis of the full-length structure of factor XII with zinc.

DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surface.

Molecular dynamics simulation study of NH<sub>4</sub><sup>+</sup> and NH<sub>2</sub><sup>−</sup> in liquid ammonia: interaction potentials, structural and dynamical properties.

High-temperature thermal decomposition of iso-octane based on reactive molecular dynamics simulations.

Revisiting the hydroxylation phenomenon of SiO<sub>2</sub>: a study through "hard-hard" and "soft–soft" interactions.

Symmetrical end‐capped molecular engineering of star‐shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells.

A density functional theory study on the adsorption reaction mechanism of double CO<sub>2</sub> on the surface of graphene defects.

Identification of novel protein kinase C-βII inhibitors: virtual screening, molecular docking and molecular dynamics simulation studies.

Identification of potent HDAC 2 inhibitors using E-pharmacophore modelling, structure-based virtual screening and molecular dynamic simulation.

Different metal-decorated aluminum phosphide nanotubes as hydrazine sensors for biomedical applications.

Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants.

Revisiting the trapping of noble gases (He–Kr) by the triatomic H<sub>3</sub><sup>+</sup> and Li<sub>3</sub><sup>+</sup> species: a density functional reactivity theory study.

Computational study reveals substituted benzimidazole derivatives' binding selectivity to PI3Kδ and PI3Kγ.

Molecular dynamics simulation of initial thermal decomposition mechanism of DNTF.

Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory.

Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines.

Simulations suggest double sodium binding induces unexpected conformational changes in thrombin.

In silico approach to probe the binding affinity between OMVs harboring the Z<sub>EGFR</sub> affibody and the EGF receptor.