Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 6

Results: 29

Comparative structural study of selective and non-selective NSAIDs against the enzyme cyclooxygenase-2 through real-time molecular dynamics linked to post-dynamics MM-GBSA and e-pharmacophores mapping.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05603-7

By:

Ganai, Shabir Ahmad;
Rajamanikandan, Sundararaj;
Shah, Basit Amin;
Lone, Asif;
Arwa, Faieza;
Malik, Firdose Ahmad

Publication type:

Article

Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystal.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05601-9

By:

Tang, Li;
Zhu, Weihua

Publication type:

Article

Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05600-w

By:

Ferino-Pérez, Anthuan;
Portorreal, Queiroz;
Gamboa-Carballo, Juan J.;
Minofar, Babak;
Gaspard, Sarra;
Jaúregui-Haza, Ulises J.

Publication type:

Article

Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05599-0

By:

Kumari, Sunita;
Kamlesh, Peeyush Kumar;
Kumari, Lalit;
Kumar, Sudhir;
Kumari, Sarita;
Singh, Rashmi;
Gupta, Rajeev;
Chauhan, Manendra S.;
Rani, Upasana;
Verma, Ajay Singh

Publication type:

Article

Molecular dynamics simulation and experimental investigation of mechanical properties of calcium carbonate and graphene reinforced polylactic acid nanocomposites.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05598-1

By:

Zehir, Burçak;
Boga, Cem;
Seyedzavvar, Mirsadegh

Publication type:

Article

Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05587-4

By:

Kumar, Ankit;
Singh, Ekampreet;
Jha, Rajat Kumar;
Khan, Rameez Jabeer;
Jain, Monika;
Varshney, Sudeep;
Muthukumaran, Jayaraman;
Singh, Amit Kumar

Publication type:

Article

Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05586-5

By:

Ribeiro, Rayssa;
Botelho, Fernanda D.;
Pinto, Amanda M. V.;
La Torre, Antonia M. A.;
Almeida, Joyce S. F. D.;
LaPlante, Steven R.;
Franca, Tanos C. C.;
Veiga-Junior, Valdir F.;
dos Santos, Marcelo C.

Publication type:

Article

Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05597-2

By:

Lourenço, Ana Carolina M.;
Santin, Lauriane G.;
Fajemiroye, James O.;
Oliveira, Solemar S.;
Napolitano, Hamilton B.

Publication type:

Article

Mechanical properties of hydrogenated ψ-graphene.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05591-8

By:

Liu, Lizhao;
Jiao, Lei;
Huang, Xiaoming

Publication type:

Article

Theoretical study on the influence of different solvents on the growth morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05590-9

By:

Liang, Yanting;
Luo, Yiming;
Gou, Ruijun;
Yuan, Xiaofeng;
Guo, Qianjin;
Chen, Yahong;
Zhang, Shuhai

Publication type:

Article

Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05588-3

By:

Caid, Messaoud;
Rached, Youcef;
Rached, Djamel;
Rached, Habib

Publication type:

Article

Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05593-6

By:

Nekoei, A.-Reza;
Haghgoo, Sanaz;
Hamzekhani, Zahra Hamzavi

Publication type:

Article

Identification of natural diterpenes isolated from Azorella species targeting dispersin B using in silico approaches.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05592-7

By:

Rasul, Hezha O.;
Sabir, Dana Khdr;
Aziz, Bakhtyar K.;
Guillermo Salgado, M;
Mendoza-Huizar, L. H.;
Belhassan, Assia;
Candia, Lorena Gerli;
Villada, Wilson Cardona;
Thomas, Noel Vinay;
Ghafour, Dlzar D.

Publication type:

Article

Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05585-6

By:

Meng, Xiangrui;
Wang, Shougang;
Yu, Yinsheng;
Gong, Pengzhen

Publication type:

Article

Modeling stoichiometric and oxygen defective TiO2 anatase bulk and (101) surface: structural and electronic properties from hybrid DFT.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05584-7

By:

Wang, Zihan;
Labat, Frédéric

Publication type:

Article

Theoretical study of cis–trans isomer of 2-hydroxy-5-methyl-2ʹ-nitroazobenzene: DFT insight.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05583-8

By:

Nainggolan, Fernando

Publication type:

Article

Theoretical study on the adsorption and oxidation of glucose on Au(111) surface.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05582-9

By:

Wang, Yingying;
Liu, Zhanna;
Sun, Hainan;
Yu, Zhan;
Zhong, Wenhui

Publication type:

Article

Atomistic simulation of the effect of porosity on shock response of nanoporous gold.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05581-w

By:

Wu, Cheng-Da;
Hong, Guan-Wen

Publication type:

Article

Molecular docking and dynamic simulations of quinoxaline 1,4-di-N-oxide as inhibitors for targets from Trypanosoma cruzi, Trichomonas vaginalis, and Fasciola hepatica.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05579-4

By:

González-González, Alonzo;
Méndez-Álvarez, Domingo;
Vázquez-Jiménez, Lenci K.;
Delgado-Maldonado, Timoteo;
Ortiz-Pérez, Eyra;
Paz-González, Alma D.;
Bandyopadhyay, Debasish;
Rivera, Gildardo

Publication type:

Article

Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05577-6

By:

Hang, Gui-Yun;
Lu, Chao;
Wang, Jin-Tao;
Xue, Hai-Jian;
Wang, Tao;
Yu, Wen-Li;
Shen, Hui-Ming

Publication type:

Article

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

Published in:

2023

By:

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

Publication type:

Correction Notice

Molecular dynamics–based structural insights of the first putative endoglucanase, PsGH5A of glycoside hydrolase family 5 from Pseudopedobacter saltans.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05575-8

By:

Gavande, Parmeshwar Vitthal;
Goyal, Arun

Publication type:

Article

Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05574-9

By:

Patel, Simran;
Hasan, Haydara;
Umraliya, Divyesh;
Sanapalli, Bharat Kumar Reddy;
Yele, Vidyasrilekha

Publication type:

Article

Molecular design and theoretical study of oxadiazole-bifurazan derivatives.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05571-y

By:

Chen, Jun;
Xu, Jiani;
Xiao, Tingting;
Zhao, Meihua;
Cao, Jun;
Ma, Peng;
Ma, Congming

Publication type:

Article

In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05570-z

By:

Ali, Aarif;
Mir, Gh Jeelani;
Ayaz, Aadil;
Maqbool, Illiyas;
Ahmad, Sheikh Bilal;
Mushtaq, Saima;
Khan, Altaf;
Mir, Tahir Maqbool;
Rehman, Muneeb U.

Publication type:

Article

Armchair silicon carbide nanoribbon for potential anode material in lithium-ion batteries (LIBs).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05533-4

By:

Kumar, Madhu Raj;
Singh, Sangeeta

Publication type:

Article

Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05514-7

By:

Junqueira, Geórgia Maria A.;
Ballester, Maikel Y.;
Nascimento, Marco Antonio Chaer

Publication type:

Article

Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05512-9

By:

de Jesus, Guilherme Carlos Carvalho;
Costa, Caio Vinícius Sousa;
de Macedo, Luiz Guilherme Machado;
de Oliveira Neto, Pedro Henrique;
Pirani, Fernando;
Gargano, Ricardo

Publication type:

Article

Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05567-8

By:

Mollaamin, Fatemeh;
Monajjemi, Majid

Publication type:

Article

Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 6

Comparative structural study of selective and non-selective NSAIDs against the enzyme cyclooxygenase-2 through real-time molecular dynamics linked to post-dynamics MM-GBSA and e-pharmacophores mapping.

Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystal.

Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study.

Progress in theoretical study of lead-free halide double perovskite Na<sub>2</sub>AgSbX<sub>6</sub> (X = F, Cl, Br, and I) thermoelectric materials.

Molecular dynamics simulation and experimental investigation of mechanical properties of calcium carbonate and graphene reinforced polylactic acid nanocomposites.

Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase.

Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2.

Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics.

Mechanical properties of hydrogenated ψ-graphene.

Theoretical study on the influence of different solvents on the growth morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF).

Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs<sub>2</sub>CuIrF<sub>6</sub>: Ab-initio calculations.

Introducing a novel C<sub>50</sub>N<sub>10</sub> azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties.

Identification of natural diterpenes isolated from Azorella species targeting dispersin B using in silico approaches.

Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films.

Modeling stoichiometric and oxygen defective TiO<sub>2</sub> anatase bulk and (101) surface: structural and electronic properties from hybrid DFT.

Theoretical study of cis–trans isomer of 2-hydroxy-5-methyl-2ʹ-nitroazobenzene: DFT insight.

Theoretical study on the adsorption and oxidation of glucose on Au(111) surface.

Atomistic simulation of the effect of porosity on shock response of nanoporous gold.

Molecular docking and dynamic simulations of quinoxaline 1,4-di-N-oxide as inhibitors for targets from Trypanosoma cruzi, Trichomonas vaginalis, and Fasciola hepatica.

Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation.

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

Molecular dynamics–based structural insights of the first putative endoglucanase, PsGH5A of glycoside hydrolase family 5 from Pseudopedobacter saltans.

Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study.

Molecular design and theoretical study of oxadiazole-bifurazan derivatives.

In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9.

Armchair silicon carbide nanoribbon for potential anode material in lithium-ion batteries (LIBs).

Reactivity properties of the HOSO and HSO<sub>2</sub> isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study.

Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be.

Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO<sub>2</sub>, and NH<sub>3</sub> adsorbing: a DFT study.