Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 4

Results: 34

Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05098-8

By:

Kostjukov, Victor V.

Publication type:

Article

Molecular docking studies of natural immunomodulators indicate their interactions with the CD40L of CD40/CD40L pathway and CSF1R kinase domain of microglia.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05084-0

By:

Maurya, Shashank Kumar;
Mishra, Rajnikant

Publication type:

Article

Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05101-2

By:

Neupane, Hari Krishna;
Adhikari, Narayan Prasad

Publication type:

Article

Investigation of oxygen influence to the optical properties of tirapazamine.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05085-z

By:

Sarlauskas, Jonas;
Tulaite, Kamile;
Tamuliene, Jelena

Publication type:

Article

Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05097-9

By:

Abchir, Oussama;
Daoui, Ossama;
Belaidi, Salah;
Ouassaf, Mebarka;
Qais, Faizan Abul;
ElKhattabi, Souad;
Belaaouad, Said;
Chtita, Samir

Publication type:

Article

In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05093-z

By:

Mahdian, Soodeh;
Zarrabi, Mahboobeh;
Moini, Ashraf;
Shahhoseini, Maryam;
Movahedi, Monireh

Publication type:

Article

Ab initio study of hydrated cesium iodide dimer (CsI)2−/0(H2O)0–6 and the cation size effect on (MI)2−/0(H2O)0–6 (M = Li, Na, K, Cs)

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05091-1

By:

Lu, Liang;
Li, Ren-Zhong;
Xu, Xiao-Yang;
Cheng, Yu

Publication type:

Article

Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05081-3

By:

Mukherjee, Sourav;
Abdalla, Mohnad;
Yadav, Manasi;
Madhavi, Maddala;
Bhrdwaj, Anushka;
Khandelwal, Ravina;
Prajapati, Leena;
Panicker, Aravind;
Chaudhary, Aashish;
Albrakati, Ashraf;
Hussain, Tajamul;
Nayarisseri, Anuraj;
Singh, Sanjeev Kumar

Publication type:

Article

Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05094-y

By:

Silva, José Cícero Alves;
Chaves, Elton José Ferreira;
de Carvalho, Gabriel Aires Urquiza;
Rocha, Gerd Bruno

Publication type:

Article

First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05090-2

By:

Bajjou, Omar;
Najim, Abdelhafid;
Rahmani, Khalid;
Khenfouch, Mohammed

Publication type:

Article

A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05092-0

By:

Fosu, Emmanuel Adu;
Obuah, Collins;
Hamenu, Louis;
Aniagyei, Albert;
Oppong, Anita;
Ainooson, Michael Kojo;
Muller, Alfred

Publication type:

Article

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05088-w

By:

Al-Otaibi, Jamelah S.;
Mary, Y. Sheena;
Mary, Y. Shyma

Publication type:

Article

Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05087-x

By:

Nicksonsebastin, D.;
Pounraj, P.;
Prasath, M.

Publication type:

Article

Effect of hydrogen bonds and CF3 group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05086-y

By:

Chouit, Hanifa;
Sobhi, Chafia;
Bouasla, Souad;
Messikh, Samia;
Kheribeche, Azeddine;
Khorief Nacereddine, Abdelmalek

Publication type:

Article

The first-principles study on Mo-doped monolayer ReS2.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05080-4

By:

Li, He;
Wang, Ying;
Liu, Guili;
Wei, Lin;
Wang, Duo

Publication type:

Article

Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05074-2

By:

Bystrov, Vladimir S.;
Filippov, Sergey V.

Publication type:

Article

Correction to: In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer.

Published in:

2022

By:

Rasul, Hezha O.;
Aziz, Bakhtyar K.;
Ghafour, Dlzar D.;
Kivrak, Arif

Publication type:

Correction Notice

Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05082-2

By:

Gao, Jian;
Wang, Yinchuan;
Li, Kaihang;
Zhang, Jinyuan;
Geng, Xiaoju

Publication type:

Article

Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications.

Published in:

2022

By:

Khan, Saira;
Hussain, Riaz;
Sattar, Abdul;
Assiri, Mohammed A.;
Imran, Muhammad;
Hussain, Ajaz;
Yawer, Mirza Arfan;
Mehboob, Muhammad Yasir;
Sumrra, Sajjad Hussain;
Khalid, Muhammad;
Ayub, Khurshid

Publication type:

Correction Notice

Partial radial distribution functions for a two-component glassy solid, GeSe3, from scattering experimental data using an artificial intelligence framework.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05055-5

By:

Carvalho, Felipe Silva;
Braga, João Pedro

Publication type:

Article

Correction to: Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe‑nicotianamine complexes in graminaceous plants.

Published in:

2022

By:

Gopika, S.;
Augustine, Cyril

Publication type:

Correction Notice

Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05073-3

By:

Saral Sariyer, Ayşegül

Publication type:

Article

Dissociation mechanism of methane hydrate by CaCl2: an experimental and molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05070-6

By:

Ding, Tingji;
Wang, Ruihe;
Xu, Jiafang;
Camara, Moussa;
Zhou, Weidong;
Zhang, Jun

Publication type:

Article

Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05069-z

By:

Sistla, Yamini Sudha;
Mehraj, Shumyla

Publication type:

Article

Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05059-1

By:

Shahbazi, Behzad;
Mafakher, Ladan;
Teimoori-Toolabi, Ladan

Publication type:

Article

Modeling of mutant superoxide dismutase 1 octamers with cross-linked disulfide bonds.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05072-4

By:

Zhang, Aidan;
Teigen, Knut;
Kouznetsova, Valentina L.;
Tsigelny, Igor F.

Publication type:

Article

Improving coarse-grained models of protein folding through weighting of polar-polar/hydrophobic-hydrophobic interactions into crowded spaces.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05071-5

By:

Beltrán, Hiram Isaac;
Alas-Guardado, Salomón J.;
González-Pérez, Pedro Pablo

Publication type:

Article

An arginine-rich peptide inhibits AChE: template-based design, molecular modeling, synthesis, and biological evaluation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05058-2

By:

Dastan, Dara;
Zhiyani, Reza;
Fasihi, Kiana;
Ebadi, Ahmad

Publication type:

Article

A comparison of water–gas shift reaction on ZnO 101¯0 surface and 6Cu cluster deposited over ZnO 101¯0 surface using density functional theory studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05057-3

By:

Cong, Vo Thanh;
Van Son, Nguyen;
Diem, Do Quy;
Pham, Son Quynh Thai

Publication type:

Article

Graphene-based SiC Van der Waals heterostructures: nonequilibrium molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-021-04985-w

By:

Zanane, F. Z.;
Sadki, K.;
Drissi, L. B.;
Saidi, E. H.

Publication type:

Article

Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05066-2

By:

Hao, Lina;
Liu, Xuqin;
Zhai, Diandian;
Ma, Congming;
Ma, Peng;
Pan, Yong;
Jiang, Juncheng

Publication type:

Article

6-Ethoxy-4- N-(2-morpholin-4-ylethyl) -2-N-propan-2-yl-1,3, 5-triazine-2, 4-diamine endows herbicidal activity against Phalaris minor a weed of wheat crop field: An in -silico and experimental approaches of herbicide discovery.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-021-05006-6

By:

Kumar, Nandan;
Rani, Priyanka;
Agarwal, Shikha;
Singh, Durg Vijay

Publication type:

Article

A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05046-6

By:

Liu, Xiaoshuo;
Bai, Yang;
Chen, Shengyi;
Wu, Chongchong;
Gates, Ian D.;
Huang, Tianfang;
Li, Wei;
Yang, Weijie;
Gao, Zhengyang;
Yao, Jianxi;
Ding, Xunlei

Publication type:

Article

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05035-9

By:

Fonseca, Sávio;
Santos, Lucas;
Pereira, Regina;
Modesto-Costa, Lucas;
da Cunha, Antônio R.;
Siqueira, Marcelo R. S.;
Carvalho, Francisco A. O.;
Andrade-Filho, Tarciso;
Gester, Rodrigo

Publication type:

Article

Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 4

Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms.

Molecular docking studies of natural immunomodulators indicate their interactions with the CD40L of CD40/CD40L pathway and CSF1R kinase domain of microglia.

Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study.

Investigation of oxygen influence to the optical properties of tirapazamine.

Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies.

In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment.

Ab initio study of hydrated cesium iodide dimer (CsI)<sub>2</sub><sup>−/0</sup>(H<sub>2</sub>O<sub>)0–6</sub> and the cation size effect on (MI)<sub>2</sub><sup>−/0</sup>(H<sub>2</sub>O)<sub>0–6</sub> (M = Li, Na, K, Cs)

Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer.

Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics.

First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field.

A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes.

DFT analysis of valproic acid adsorption onto Al<sub>12</sub>/B<sub>12</sub>-N<sub>12</sub>/P<sub>12</sub> nanocages with solvent effects.

Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach.

Effect of hydrogen bonds and CF<sub>3</sub> group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study.

The first-principles study on Mo-doped monolayer ReS<sub>2</sub>.

Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis.

Correction to: In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer.

Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculation.

Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications.

Partial radial distribution functions for a two-component glassy solid, GeSe3, from scattering experimental data using an artificial intelligence framework.

Correction to: Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe‑nicotianamine complexes in graminaceous plants.

Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728.

Dissociation mechanism of methane hydrate by CaCl<sub>2</sub>: an experimental and molecular dynamics study.

Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films.

Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study.

Modeling of mutant superoxide dismutase 1 octamers with cross-linked disulfide bonds.

Improving coarse-grained models of protein folding through weighting of polar-polar/hydrophobic-hydrophobic interactions into crowded spaces.

An arginine-rich peptide inhibits AChE: template-based design, molecular modeling, synthesis, and biological evaluation.

A comparison of water–gas shift reaction on ZnO 101¯0 surface and 6Cu cluster deposited over ZnO 101¯0 surface using density functional theory studies.

Graphene-based SiC Van der Waals heterostructures: nonequilibrium molecular dynamics simulation study.

Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine.

6-Ethoxy-4- N-(2-morpholin-4-ylethyl) -2-N-propan-2-yl-1,3, 5-triazine-2, 4-diamine endows herbicidal activity against Phalaris minor a weed of wheat crop field: An in -silico and experimental approaches of herbicide discovery.

A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure.

A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.