Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 2

Results: 23

An in silico study to unveil potential drugs and vaccine chimera for HBV capsid assembly protein: combined molecular docking and dynamics simulation approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05042-w

By:

Ismail, Saba;
Waheed, Yasir;
Ahmad, Sajjad;
Ahsan, Omar;
Abbasi, Sumra Wajid;
Sadia, Khulah

Publication type:

Article

Fluorinated graphene nanomaterial causes potential mechanical perturbations to a biomembrane.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05040-y

By:

Gu, Zonglin;
Xie, Guanhua;
Perez-Aguilar, Jose Manuel

Publication type:

Article

Density functional theory investigation to surface modification of boron nitride nanotubes.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05039-5

By:

Rajhi, Ali A.;
Alamri, Sagr

Publication type:

Article

The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05037-7

By:

Wang, Ke;
Zhang, WeiGang;
Xu, JinQuan;
Dan, WenJiao

Publication type:

Article

Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05036-8

By:

Zhao, Jiaxiang;
Xiao, Yun;
He, Jiayuan;
Wang, Jianlong

Publication type:

Article

Excitation of rhodamine 800 in aqueous media: a theoretical investigation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05034-w

By:

Kostjukov, Victor V.

Publication type:

Article

Residue interactions affecting the deprotonation of internal guanine moieties in oligodeoxyribonucleotides, calculated by FMO methods.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05033-x

By:

González-Olvera, Julio C.;
Zamorano-Carrillo, Absalom;
Arreola-Jardón, Gerardo;
Pless, Reynaldo C.

Publication type:

Article

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05032-y

By:

Hussnain, Muhammad;
Shehzad, Rao Aqil;
Muhammad, Shabbir;
Iqbal, Javed;
Al-Sehemi, Abdullah G.;
Alarfaji, Saleh S.;
Ayub, Khurshid;
Yaseen, Muhammad

Publication type:

Article

DFT study on the synthesis of trifluoroacetophenone from palladium complex LnPd(Ph)CF3 (Ln = Xantphos or DtBPF) and CO.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05030-0

By:

Zhang, XingXui;
Wu, Xi;
Shi, HaiXiong;
Wang, ZiYi;
Li, ShanShan

Publication type:

Article

Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05029-7

By:

Wang, Gao-Min;
Zeng, Wei;
Tang, Bin;
Liu, Fu-Sheng;
Liu, Qi-Jun;
Li, Xing-Han;
Zhong, Mi

Publication type:

Article

Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05028-8

By:

Elhoudi, Mohammed;
Oukhrib, Rachid;
A. Celaya, Christian;
G. Araiza, Daniel;
Abdellaoui, Youness;
Barra, Issam;
Brahmi, Younes;
Bourzi, Hassan;
Reina, Miguel;
Albourine, Abdallah;
Abou Oualid, Hicham

Publication type:

Article

Design, synthesis, and comparative study of optoelectronic properties of arylated triazine-based sulfanilamide derivatives through Suzuki–Miyaura cross-coupling reactions.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05027-9

By:

Khalid, Iqra;
Khera, Rasheed Ahmad;
Ali, Shauakt;
Shahid, Muhammad

Publication type:

Article

Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-022-05026-w

By:

Periyasamy, K.;
Sakthivel, P.;
Venkatesh, G.;
Anbarasan, P. M.;
Vennila, P.;
Sheena Mary, Y.;
Kaya, S.;
Erkan, Sultan

Publication type:

Article

A computational study on the potential application of carbon nitride nanosheets in Na-ion batteries.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-05024-4

By:

Ye, Chenqing;
Liu, Mingzhu

Publication type:

Article

Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-05022-6

By:

de la Nuez Veulens, Ania;
Ginarte, Yoanna M. Álvarez;
Fernandez, Rolando E. Rodríguez;
Leclerc, Fabrice;
Cabrera, Luis A. Montero

Publication type:

Article

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. 2, p. 1, doi. 10.1007/s00894-021-05021-7

By:

Kovalenko, Andriy;
Neburchilov, Vladimir

Publication type:

Article

A molecular modeling on the boron trichloride gas detection by S- and Cr-doped graphyne.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-05018-2

By:

Wu, Lianxue;
Zhang, Hongyu

Publication type:

Article

Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-05017-3

By:

Kumar, Kishant;
Bharti, Anand;
Mogurampelly, Santosh

Publication type:

Article

Effects of non-essential protein on D-glucose to control diabetes: DFT approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-05013-7

By:

Tiwary, Shreya;
Kumar, Hemant;
Pateria, Deepti;
Verma, Mohan L.

Publication type:

Article

Carbon-hydrogen bond activation in bridging cyclobutadiene ligands in unsaturated binuclear vanadium carbonyl derivatives.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-05009-3

By:

Song, Chongyao;
Liu, Qifa;
Chen, Wenqian;
Chen, Xiaohong;
Jin, Rong;
Du, Quan;
Xie, Yaoming;
King, R. Bruce

Publication type:

Article

The effects of mutation on the drug binding affinity of Neuraminidase: case study of Capsaicin using steered molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-05005-7

By:

Sedighpour, Danial;
Taghizadeh, Hadi

Publication type:

Article

Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase—a molecular modelling perspective.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-04993-w

By:

Tembe, Ntombikayise;
Machaba, Kgothatso E.;
Ndagi, Umar;
Kumalo, Hezekiel M.;
Mhlongo, Ndumiso N.

Publication type:

Article

Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 2, p. 1, doi. 10.1007/s00894-021-04947-2

By:

Bakhshandeh, Anahita;
Ardestani, Fatemeh;
Ghorbani, Hamid Reza;
Darvish Ganji, Masoud

Publication type:

Article

Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 2

An in silico study to unveil potential drugs and vaccine chimera for HBV capsid assembly protein: combined molecular docking and dynamics simulation approach.

Fluorinated graphene nanomaterial causes potential mechanical perturbations to a biomembrane.

Density functional theory investigation to surface modification of boron nitride nanotubes.

The impact of misorientation on the grain boundary energy in bi-crystal copper: an atomistic simulation study.

Reactive molecular dynamics simulations on thermal decomposition of 3-methyl-2,6-dinitrophenol.

Excitation of rhodamine 800 in aqueous media: a theoretical investigation.

Residue interactions affecting the deprotonation of internal guanine moieties in oligodeoxyribonucleotides, calculated by FMO methods.

Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene.

DFT study on the synthesis of trifluoroacetophenone from palladium complex L<sub>n</sub>Pd(Ph)CF<sub>3</sub> (L<sub>n</sub> = Xantphos or DtBPF) and CO.

Structural, electronic, and mechanical properties of Y<sub>7</sub>Ru<sub>4</sub>InGe<sub>12</sub>: a first-principle study.

Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods.

Design, synthesis, and comparative study of optoelectronic properties of arylated triazine-based sulfanilamide derivatives through Suzuki–Miyaura cross-coupling reactions.

Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran.

A computational study on the potential application of carbon nitride nanosheets in Na-ion batteries.

Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism.

Response to Comment on "Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO<sub>2</sub> reduction on Cu-, Cu<sub>2</sub>O-, Fe-, and F<sub>e</sub>3O<sub>4</sub>-based nanocatalysts".

A molecular modeling on the boron trichloride gas detection by S- and Cr-doped graphyne.

Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study.

Effects of non-essential protein on D-glucose to control diabetes: DFT approach.

Carbon-hydrogen bond activation in bridging cyclobutadiene ligands in unsaturated binuclear vanadium carbonyl derivatives.

The effects of mutation on the drug binding affinity of Neuraminidase: case study of Capsaicin using steered molecular dynamics simulation.

Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase—a molecular modelling perspective.

Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment.