Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 5

Results: 44

Structural, thermochemical and kinetic insights on the pyrolysis of diketene to produce ketene.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05572-x

By:

Poudel, Pitambar;
Masters, Sarah L.

Publication type:

Article

Pressure effect on the physical, mechanical, and thermal properties of ternary halide perovskite AgCaCl3: a first-principles study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05573-w

By:

Boucherdoud, Ahmed;
Mesbah, Smain;
Lantri, Tayeb;
Houari, Mohammed;
Bestani, Benaouda;
Benderdouche, Nouredine

Publication type:

Article

Bioprospecting phytochemicals of Rosmarinus officinalis L. for targeting SARS-CoV-2 main protease (Mpro): a computational study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05569-6

By:

Patel, Unnati;
Desai, Krishna;
Dabhi, Ranjitsinh C.;
Maru, Jayesh J.;
Shrivastav, Pranav S.

Publication type:

Article

Correction to: DFT study of sertraline hydrochloride antidepressant drug.

Published in:

2023

By:

Rahnamaye Aliabad, H. A.;
Mahdavi, B.;
Azadparvar, Maliheh;
Golestani, R.;
Choopani, Z.

Publication type:

Correction Notice

Sulfonamide derived from anacardic acid as potential antichagasic: a theoretical approach based on molecular docking, molecular dynamics, and density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05566-9

By:

da Silva, Leonardo P.;
Almeida-Neto, Francisco Wagner Q.;
Bezerra, Lucas L.;
Silva, Jacilene;
Monteiro, Norberto K. V.;
Marinho, Márcia M.;
dos Santos, Hélcio S.;
Teixeira, Alexandre M. R.;
Marinho, Emmanuel S.;
de Lima-Neto, Pedro

Publication type:

Article

On the coordination chemistry of a bacterial siderophore cepabactin from a theoretical perspective.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05565-w

By:

Antony, Arsha;
Thomas, Tiju;
Augustine, Cyril

Publication type:

Article

Correction to: Complementary base pair interactions between different rare tautomers of the second‑generation artificial genetic alphabets.

Published in:

2023

By:

Jena, N. R.;
Das, P.;
Shukla, P. K.

Publication type:

Correction Notice

Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05557-w

By:

Bolívar-Pineda, Lina M.;
Mendoza-Domínguez, Carlos Uriel;
Basiuk, Vladimir A.

Publication type:

Article

In silico and experimental methods for designing a potent anticancer arazyme-herceptin fusion protein in HER2-positive breast cancer.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05562-z

By:

Rahmani, Farideh;
Imani Fooladi, Abbas Ali;
Ajoudanifar, Hatef;
Soleimani, Nazila Arbab

Publication type:

Article

Adsorption characteristics of sulfonamide antibiotic molecules on carbon nanotube and the effects of environment.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05559-8

By:

Wu, Yang;
Liu, Sha-Sha;
Huang, Kai-Yue;
Yang, Qing-Hong;
Zheng, Yan;
Li, Lai-cai

Publication type:

Article

Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05560-1

By:

Corrêa, Raissa Lohanna Gomes Quintino;
de Moraes, Matheus Morato Ferreira;
de Oliveira, Kléber Thiago;
Aoto, Yuri Alexandre;
Coutinho-Neto, Maurício Domingues;
Homem-de-Mello, Paula

Publication type:

Article

Radial distribution and hydrogen bonded network graphs of alcohol-aniline binary mixture.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05558-9

By:

Abdulkareem, U.;
Kartha, Thejus R.;
Madhurima, V.

Publication type:

Article

Insight into the addition reactions of stannylenoid H2SnLiF with ethylene.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05561-0

By:

Wu, Shuo;
Yan, Bingfei;
Liu, Shaoli;
Li, Wenzuo

Publication type:

Article

Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05556-x

By:

Hameed, Shanza;
Gul, Shehla;
Ans, Muhammad;
Bhatti, Ijaz Ahmed;
Khera, Rasheed Ahmad;
Iqbal, Javed

Publication type:

Article

Discovery and design of dual inhibitors targeting Sphk1 and Sirt1.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05551-2

By:

Liu, Jin;
Zhao, Hui-lin;
He, Lei;
Yu, Ri-lei;
Kang, Cong-min

Publication type:

Article

Theoretical investigation of Aryl/Alkyl halide reduction with hydrated electrons from energy and AIMD aspects.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05553-0

By:

Li, Kaixin;
Chen, Zhanghao;
Jin, Xin;
Tian, Haoting;
Song, Zhenxia;
Zhang, Qingyun;
Xu, Dayong;
Hong, Ran

Publication type:

Article

Effects of temperature and microwave on the stability of the blast effector complex APikL2A/sHMA25 as determined by molecular dynamics analyses.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05550-3

By:

Zhao, Ling;
Zhang, Ting;
Luo, Yanjie;
Li, Lin;
Cheng, Ruhong;
Shi, Zhigang;
Wang, Genping;
Ren, Tiancong

Publication type:

Article

Correction to: ProFuMCell and ProModb: Web services for analyzing interaction‑based functionally localized protein modules in a cell.

Published in:

2023

By:

Das, Barnali;
Mitra, Pralay

Publication type:

Correction Notice

The influence of single carbon atom impurity on the electronic transport of (6, 3) two side-closed single-walled boron nitride nanotubes.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05493-9

By:

Yadollahi, Ali Mohammad;
Niazian, Mohammad Reza

Publication type:

Article

Inhibitory behavior and adsorption of asparagine dipeptide amino acid on the Fe(111) surface.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05555-y

By:

Hussein, Alaa Mohammed;
Abbas, Zainab S.;
Kadhim, Mustafa M.;
Rheima, Ahmed Mahdi;
Barzan, Maysm;
Al-attia, Laith Haitham;
Elameer, Amer S.;
Hachim, Safa K.;
Hadi, Mohammed Abdul

Publication type:

Article

Study of the cross-linking density effect on the mechanical properties of h-BNNS reinforced epoxy nanocomposite part-1: a molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05552-1

By:

Chaudhary, Neetu;
Dikshit, Mithilesh K.

Publication type:

Article

Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05548-x

By:

Shabani Gokeh, Masoumeh;
Afradi, Alireza;
Obeid, Ruaa Ali;
Abdullah Fatah, Sufyan A.;
Alnassar, Yasir S.;
Hameed, Noora M.;
Abbood, Sarah Kamil

Publication type:

Article

Structural and theoretical study of π-stacking interactions in new complexes based on CuCl2 and 3-sulfonamide-substituted imidazo[2,1-b]thiazoles.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05549-w

By:

Borodina, T. N.;
Smirnov, V. I.;
Serykh, V. Yu.;
Rozentsveig, I. B.

Publication type:

Article

DFT study of adsorbing SO2, NO2, and NH3 gases based on pristine and carbon-doped Al24N24 nanocages.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05547-y

By:

Taha, R. A.;
Shalabi, A. S.;
Assem, M. M.;
Soliman, K. A.

Publication type:

Article

Nanoresonator vibrational behaviour analysis of single- and double-layer graphene with atomic vacancy and pinhole defects.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05546-z

By:

Makwana, Manisha;
Patel, Ajay M

Publication type:

Article

Quantum evaluation and therapeutic activity of (E)-N-(4-methoxyphenyl)-2-(4-(3-oxo-3-phenylprop-1-en-1-yl) phenoxy)acetamide and its modified derivatives against EGFR and VEGFR-2 in the treatment of triple-negative cancer via in silico approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05543-2

By:

Ipinloju, Nureni;
Ibrahim, Abdulwasiu;
da Costa, Renato Araujo;
Adigun, Tawakalit Boluwatife;
Olubode, Samuel Olawale;
Abayomi, Kehinde Joan;
Aiyelabegan, Abdulsamad Omotayo;
Esan, Timothy Oluwaseun;
Muhammad, Suleiman Alhaji;
Oyeneyin, Oluwatoba Emmanuel

Publication type:

Article

Effect of ZnO dimers on the thermoelectric performance of armchair graphene nanoribbons.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05545-0

By:

Ajeel, Fouad N.;
Ahmed, Ali ben

Publication type:

Article

High-order harmonic generation from aligned HCN molecules under orthogonally and linearly polarized two-color laser fields.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05544-1

By:

Koushki, A. M.

Publication type:

Article

Molecular dynamics simulation of mechanical properties of carbon nanotube reinforced cellulose.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05542-3

By:

Li, Kecheng;
Qi, Dewei

Publication type:

Article

Regulating the photophysical properties of ESIPT-based fluorescent probes by functional group substitution: a DFT/TDDFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05541-4

By:

Cai, Hongda;
Lu, Hui;
Liu, Baipei;
Sun, Chaofan;
Zhao, Xiuhua;
Zhao, Dongmei

Publication type:

Article

Exploring the role of 2D-C2N monolayers in potassium ion batteries.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05539-y

By:

Kadhim, Mustafa M.;
Sadoon, Nasier;
Abbas, Zainab Sabri;
Hachim, Safa K.;
Abdullaha, Sallal A. H.;
Rheima, Ahmed Mahdi

Publication type:

Article

DFT study of sertraline hydrochloride antidepressant drug.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05540-5

By:

Aliabad, H. A. Rahnamaye;
Mahdavi, B.;
Azadparvar, Maliheh;
Golestani, R.;
Choopani, Z.

Publication type:

Article

Complementary base pair interactions between different rare tautomers of the second-generation artificial genetic alphabets.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05537-0

By:

Jena, N. R.;
Das, P.;
Shukla, P. K.

Publication type:

Article

Identification of CYP3A4 inhibitors as potential anti-cancer agents using pharmacoinformatics approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05538-z

By:

Wanjari, Pravin J.;
Rath, Asutosh;
Sathe, Rohit Y.;
Bharatam, Prasad V.

Publication type:

Article

Binding affinity improvement analysis of multiple-mutant Omicron on 2019-nCov to human ACE2 by in silico predictions.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05536-1

By:

Li, Bo;
Guo, Jindan;
Hu, Wenxiang;
Chen, Yubao

Publication type:

Article

Exploring potential SARS-CoV-2 Mpro non-covalent inhibitors through docking, pharmacophore profile matching, molecular dynamic simulation, and MM-GBSA.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05534-3

By:

Shi, Yunfan;
Dong, Liting;
Ju, Zhuang;
Li, Qiufu;
Cui, Yanru;
Liu, Yiran;
He, Jiaoyu;
Ding, Xianping

Publication type:

Article

In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CLpro of SARS-CoV-2 viral infection.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05535-2

By:

Sinha, Prashasti;
Yadav, Anil Kumar

Publication type:

Article

Ligand-based 3D pharmacophore modeling, virtual screening, and molecular dynamic simulation of potential smoothened inhibitors.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05532-5

By:

Mohebbi, Alireza

Publication type:

Article

Modeling the role of charged residues in thermophilic proteins by rotamer and dynamic cross correlation analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05490-y

By:

Sucharski, Fernanda;
Gallo, Gloria;
Coelho, Camila;
Hardy, Leon;
Würtele, Martin

Publication type:

Article

Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05531-6

By:

Ashiru, Mojeed Ayoola;
Ogunyemi, Sherif Olabisi;
Temionu, Oluwakemi Rita;
Ajibare, Abosede Christina;
Cicero-Mfon, Nsikak Cicerella;
Ihekuna, Ogechi Augustina;
Jagun, Monsurat Olatoun;
Abdulmumin, Latifatu;
Adisa, Quadri Kolawole;
Asibor, Yemisi Elizabeth;
Okorie, Chika Joseph;
Lawal, Mariam Omowumi;
Babalola, Musa Oladayo;
Abdulrasaq, Ibrahim Tope;
Salau, Latifat Bukola;
Olatunji, Idayat Omotolani;
Bankole, Memunat Alake;
Daud, Abibat Bisola;
Adeyemi, Ayodeji Oluwadamilare

Publication type:

Article

Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05528-1

By:

Li, Xing;
Song, Liang;
Zhao, Ying;
Ju, Xue-Hai

Publication type:

Article

3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05525-4

By:

Zhao, Jing;
Yu, Na;
Zhao, Xuemin;
Quan, Wenxuan;
Shu, Mao

Publication type:

Article

Molecular modeling for sensing of cisplatin drug by graphdiyne: electronic study via DFT.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05511-w

By:

Kadhim, Mustafa M.;
Taha, Ali;
Mahal, Raffah Khamis;
Hachim, Safa K.;
Abdullaha, Sallal Ahmed;
Rheima, Ahmed Mahdi

Publication type:

Article

Investigation of the inhibitory behavior of XFE and mitoxantrone molecules in interaction with AKT1 protein: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 5, p. 1, doi. 10.1007/s00894-023-05520-9

By:

Amiran, Mohammad Reza;
Taghdir, Majid;
Abasi Joozdani, Farzane

Publication type:

Article