Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 6

Results: 44

A new active learning approach for adsorbate–substrate structural elucidation in silico.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05173-0

By:

Lourenço, Maicon Pierre;
Herrera, Lizandra Barrios;
Hostaš, Jiří;
Calaminici, Patrizia;
Köster, Andreas M.;
Tchagang, Alain;
Salahub, Dennis R.

Publication type:

Article

Atenolol-imprinted polymer: a DFT study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05171-2

By:

Maia, Pollyanna P.;
Zin, Lilian C.;
Silva, Camilla F.;
Nascimento Jr., Clebio S.

Publication type:

Article

Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05166-z

By:

Pang, Weixiu;
Song, Xiaomin;
Sun, Yunbin;
Wang, Meishan

Publication type:

Article

Aggregation behavior of partially contacted graphene sheets in six-carbon alkanes: all-atom molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05164-1

By:

Chen, Shenghui;
Li, Quanjiang;
He, Di;
Liu, Yanli;
Wang, Li;
Wang, Meishan

Publication type:

Article

The effects of electronic structures of two non-fullerene systems on their photovoltaic performances.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05163-2

By:

Xie, Xiaohua;
Xu, Tingting;
Fu, Yangwu;
Zhao, Xiaohui;
Zhao, Xinwei

Publication type:

Article

Theoretical study of electronic and nonlinear optical properties of novel graphenylene-based materials with donor–acceptor frameworks.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05162-3

By:

Song, Yao-Dong;
Wang, Qian-Ting;
Gao, Wei-Wei;
He, Zhixiong;
Wu, Yan

Publication type:

Article

SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05160-5

By:

Lisboa, Fernando M.;
Pliego Jr., Josefredo R.

Publication type:

Article

Ab initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05159-y

By:

Sajid, Hasnain;
Khan, Sidra;
Ayub, Khurshid;
Amjad Gilani, Mazhar;
Mahmood, Tariq;
Farooq, Umar;
Akhter, Mohammed Salim

Publication type:

Article

Fundamental mechanisms of hexagonal boron nitride sensing of dopamine, tryptophan, ascorbic acid, and uric acid by first-principles study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05158-z

By:

Rezayei, Elham;
Beheshtian, Javad;
Shayeganfar, Farzaneh;
Ramazani, Ali

Publication type:

Article

Ab-initio study of the electronic structure of LaF including spin–orbit coupling.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05157-0

By:

Assaf, Joumana;
Assaf, Rima;
Hassan, Fouad El Haj

Publication type:

Article

Molecular dynamics study of the thermal behavior of ammonia refrigerant in the presence of copper nanoparticles at different volume ratios and initial temperatures.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05156-1

By:

Abed, Hossein;
Ali Fazilati, Mohammad;
Toghraie, Davood;
Pirmoradian, Mostafa;
Mehmandoust, Babak

Publication type:

Article

Unraveling the effects of interface orientation and crystallography on the deformation mechanisms of accumulative roll-bonded Cu-Nb–multilayered nanocomposites using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05155-2

By:

Thyagatur, Anugraha;
Mushongera, Leslie T.

Publication type:

Article

Simultaneous catalytic oxidation of elemental mercury and arsine over CeO2(111) surface: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05153-4

By:

Zhang, Yingjie;
Yu, Huijuan;
Wang, Xueqian;
Wang, Langlang;
Li, Yuancheng;
Lv, Dongpeng;
Zhu, Dan;
Tian, Chunmei

Publication type:

Article

A DFT study on the structure activity relationship of the natural xanthotoxin-based pharmaceutical cocrystals.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05152-5

By:

Yuan, Shaohang;
Yang, Zhiguang;
Shang, Changjiao;
Yang, Danyang;
Wang, Yuxuan;
Qi, Haifei;
Sun, Chaofan;
Wang, Lingling;
Zhao, Xiuhua

Publication type:

Article

Magnesium oxide nanotube as a promising material for detection of methamphetamine drug: theoretical study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05151-6

By:

Xu, Xiaoqing;
Wang, Weiqi;
Lu, Lu;
Zhang, Jingzheng;
Luo, Jia

Publication type:

Article

Theoretical insights into effect of surface composition of Pt-Ru bimetallic catalysts on CH3OH oxidation: mechanistic considerations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05150-7

By:

Ou, Lihui

Publication type:

Article

A computationally affordable approach for accurate prediction of the binding affinity of JAK2 inhibitors.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05149-0

By:

Mai, Nguyen Thi;
Lan, Ngo Thi;
Vu, Thien Y.;
Tung, Nguyen Thanh;
Phung, Huong Thi Thu

Publication type:

Article

In silico and in vitro study of Mycobacterium tuberculosis H37Rv uncharacterized protein (RipD): an insight on tuberculosis therapeutics.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05148-1

By:

Arega, Aregitu Mekuriaw;
Dhal, Ajit Kumar;
Nayak, Sasmita;
Mahapatra, Rajani Kanta

Publication type:

Article

Electronic sensors for alkali and alkaline earth cations based on Fullerene-C60 and silicon doped on C60 nanocages: a computational study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05147-2

By:

Hassanpour, Akbar;
Poor Heravi, Mohammad Reza;
Khanmohammadi, Azadeh

Publication type:

Article

Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05146-3

By:

Andolpho, Gustavo A.;
da Cunha, Elaine F. F.;
Ramalho, Teodorico C.

Publication type:

Article

DFT exploration of adsorptive performances of borophene to small sulfur-containing gases.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05145-4

By:

Arabieh, Masoud;
Azar, Yavar T.;
Sepehrian, Hamid;
Fasihi, Javad

Publication type:

Article

2D phosphorus carbide as promising anode materials for Na/K-ion batteries from first-principles study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05144-5

By:

Mao, Bingxin;
Li, Hui;
Duan, Qian;
Hou, Jianhua

Publication type:

Article

Virtual screening of PEBP1 inhibitors by combining 2D/3D-QSAR analysis, hologram QSAR, homology modeling, molecular docking analysis, and molecular dynamic simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05143-6

By:

Stitou, Mourad;
Toufik, Hamid;
Akabli, Taoufik;
Lamchouri, Fatima

Publication type:

Article

Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05141-8

By:

Humera;
Ahmad Bhatti, Ijaz;
Mohsin, Muhammad;
Amjad, Nyla;
Shehzad, Rao Aqil;
Ayub, Khurshid;
Iqbal, Javed;
Taha, T. A.

Publication type:

Article

A new quinolinone-chalcone hybrid with potential antibacterial and herbicidal properties using in silico approaches.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05140-9

By:

Duarte, Vitor S.;
Paula, Renata L. G.;
Custodio, Jean M. F.;
D'Oliveira, Giulio D. C.;
Borges, Leonardo L.;
Pérez, Caridad N.;
Perjesi, Pal;
Oliver, Allen G.;
Napolitano, Hamilton B.

Publication type:

Article

Molecular dynamics simulations of structure and dynamics in aqueous solution of neutral and ionized derivatives of poly(vinyl amine): methyl, n-propyl, and iso-propyl substitutions.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05139-2

By:

Pachpinde, Sushil;
HamsaPriya, M.;
Natarajan, Upendra

Publication type:

Article

Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05138-3

By:

Eskandari, Vajiheh

Publication type:

Article

Indole alkaloids as potential candidates against COVID-19: an in silico study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05137-4

By:

Mohseni, Mehran;
Bahrami, Hamed;
Farajmand, Bahman;
Hosseini, Faezeh Sadat;
Amanlou, Massoud;
Salehabadi, Hafezeh

Publication type:

Article

The loading speed facilitating stress relaxation behaviors of surface-modified silicon: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05136-5

By:

Chen, Juan;
Fang, Liang;
Chen, Huiqin;
Sun, Kun;
Dang, Shu'e;
Han, Jing

Publication type:

Article

Rethinking the MtInhA tertiary and quaternary structure flexibility: a molecular dynamics view.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05135-6

By:

Santos Chitolina, Lucas;
Norberto de Souza, Osmar;
Basso, Luiz Augusto;
Saraiva Macedo Timmers, Luís Fernando

Publication type:

Article

Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05134-7

By:

Yadav, Aman;
Kumar, Amit;
Sharma, Kamal;
Pandey, A. K.

Publication type:

Article

ProMoCell and ProModb: Web services for analyzing interaction-based functionally localized protein modules in a cell.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05133-8

By:

Das, Barnali;
Mitra, Pralay

Publication type:

Article

Discovery of novel targets and mechanisms of MEK inhibitor Selumetinib for LGG treatment based on molecular docking and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05132-9

By:

Zhang, Dongdong;
Zhang, Tieying;
Zhu, Jianbo;
Li, Jin

Publication type:

Article

Integrated virtual screening and molecular dynamics simulation revealed promising drug candidates of p53-MDM2 interaction.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05131-w

By:

Oyedele, Abdul-Quddus Kehinde;
Adelusi, Temitope Isaac;
Ogunlana, Abdeen Tunde;
Adeyemi, Rofiat Oluwabusola;
Atanda, Opeyemi Emmanuel;
Babalola, Musa Oladayo;
Ashiru, Mojeed Ayoola;
Ayoola, Isong Josiah;
Boyenle, Ibrahim Damilare

Publication type:

Article

Nucleation parameters of SPC/E and TIP4P/2005 water vapor measured in NPT molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05130-x

By:

Němec, Tomáš

Publication type:

Article

Ab initio study of superoxide dismutase (SOD) and catalase activity of EUK-134.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05129-4

By:

Ri, Mun-Hyok;
Ri, Un-Son;
Han, Hyon-U.;
Ko, Son-Yong;
Kim, Nam-Hyok;
Jang, Kyong-Song;
Kim, Kyong-Il;
Sin, Yun-Sop

Publication type:

Article

Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05126-7

By:

Prasetyo, Niko;
Wicaksono, Hanan Rizal

Publication type:

Article

The influence of the oxygen vacancies on the Pt/TiO2 single-atom catalyst—a DFT study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05123-w

By:

Zhang, Yongkang;
Wang, Yuhang;
Su, Kaibin;
Wang, Fengping

Publication type:

Article

Cephalexin degradation initiated by OH radicals: theoretical prediction of the mechanisms and the toxicity of byproducts.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05121-y

By:

Masmoudi, R.;
Khettaf, S.;
Soltani, A.;
Dibi, A.;
Messaadia, L.;
Benamira, M.

Publication type:

Article

The interaction between H and CH3 of adsorption on the diamond (100)-2 × 1 surface based on DFT Calculations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05119-6

By:

Zhang, Yanyan;
Zhang, Libin;
Zhang, Dongliang;
Li, Yichen;
Liu, Sheng;
Yang, Bo;
Gan, Changyin

Publication type:

Article

DFT investigations of AgMC7H10N2 (M = Cl, Br, and I) metal organic molecules: NMR, optoelectronic, and transport properties.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05114-x

By:

Samsami, M.;
Azadegan, Behnam;
Rahnamaye Aliabad, H. A.;
Amiri-Shookoh, F.

Publication type:

Article

Effect of new DFT methods on spectroscopy and NLO analysis of 2-Bromo-5-nitrothiozole and nitrosodimethylamine.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05112-z

By:

Kaluva, Sumalya;
Karri, Venkata Lakshmi;
Chaudhari, Ajay;
Naganathappa, Mahadevappa

Publication type:

Article

Co(II), Ni(II), and Zn(II) complexes based on new hybrid imine-pyrazole ligands: structural, spectroscopic, and electronic properties.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05109-8

By:

Martins, Gabriel Rodrigues;
Schwalm, Cristiane Storck;
Carvalho, Cláudio Teodoro de;
Pinto, Leandro Moreira de Campos

Publication type:

Article

Improving 1-propanol force field: a new methodology.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05089-9

By:

Alva-Tamayo, José Abundio Daniel;
Guillén-Escamilla, Iván;
Méndez-Maldonado, Gloria Arlette;
Méndez-Bermúdez, José Guillermo

Publication type:

Article