Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 11

Results: 38

Computational study of the effect of size and surface functionalization on Au nanoparticles on their stability to study biological descriptors.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05367-6

By:

Nqayi, S.;
Gulumian, M.;
Cronjé, S.;
Harris, R. A.

Publication type:

Article

Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05366-7

By:

Wu, Rui-qiang;
Ren, Fu-de;
Xie, Zhao-bian;
Qiu, Li-li;
Meng, Zi-hui;
Zhang, Lu;
Zhang, Bao-sen;
Zhang, Zhi-teng;
Cao, Duan-lin

Publication type:

Article

Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05365-8

By:

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

Publication type:

Article

Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05363-w

By:

Nicksonsebastin, D.;
Pounraj, P.;
Mani, N.;
Selvapandiyan, M.;
Prasath, M.

Publication type:

Article

Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05361-y

By:

de Lima Lopes Rocha, Patrick;
dos Santos Jr., Fernando Martins;
Pinheiro, Sérgio;
Fiorot, Rodolfo Goetze

Publication type:

Article

Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05360-z

By:

Goswami, Pragyan;
Gupta, Manoj;
Pal, Snehanshu

Publication type:

Article

Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05358-7

By:

Arikan, Nihat;
Al, Selgin;
Iyigör, Ahmet

Publication type:

Article

MEAM potential–based MD simulations of melting transition on Ni surfaces.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05357-8

By:

Jin, Hak-Son;
Jong, Gwang-Byol;
Ri, Kyong-Ho;
Kim, Dong-Kuk;
Yang, He

Publication type:

Article

Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05355-w

By:

Purohit, Priyanka;
Sahoo, Sthitaprajna;
Panda, Madhusmita;
Sahoo, Partha Sarathi;
Meher, Biswa Ranjan

Publication type:

Article

The antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approaches.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05354-x

By:

Thuy, Phan Thi;
Quan, Pham Minh;
Duc, Dau Xuan;
Son, Ninh The

Publication type:

Article

The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI).

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05353-y

By:

Arya, Ramesh Kumar;
Gupta, Abhishek Kumar

Publication type:

Article

First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O8 under pressure.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05352-z

By:

Bao, Shi-Yuan;
Hong, Dan;
Lu, Yi-Chen;
Liu, Qi-Jun;
Liu, Zheng-Tang;
Zhang, Jian-Qiong

Publication type:

Article

Carbazole-based donor materials with enhanced photovoltaic parameters for organic solar cells and hole-transport materials for efficient perovskite solar cells.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05351-0

By:

Gul, Shehla;
Hameed, Shanza;
Ans, Muhammad;
Iqbal, Javed

Publication type:

Article

Revealing mechanical property–strengthening micro-mechanism of Ni/Ni3Al-based alloys by molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05350-1

By:

Zhou, Junjie;
Yang, Yu;
Yu, Yinsheng

Publication type:

Article

A DFT study on N2O oxidation and methanol synthesis over Bi4O6: single-site catalytic model of α-Bi2Mo3O12.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05349-8

By:

Haopramong, Nuengruethai;
Tontapha, Sarawut;
Ruangpornvisuti, Vithaya;
Sang-aroon, Wichien

Publication type:

Article

An investigation into the structural, electronic, and non-linear optical properties in CN (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05348-9

By:

Soyarslan, K.;
Ortatepe, B.;
Yurduguzel, B.;
Güllüoğlu, M. T.;
Erdogdu, Y.

Publication type:

Article

Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05347-w

By:

Britel, Omar;
Fitri, Asmae;
Benjelloun, Adil Touimi;
Benzakour, Mohammed;
Mcharfi, Mohammed

Publication type:

Article

Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05346-x

By:

Ammasi, Arunkumar;
Munusamy, Anbarasan Ponnusamy;
Shkir, Mohd

Publication type:

Article

Battling BTK mutants with noncovalent inhibitors that overcome Cys481 and Thr474 mutations in Waldenström macroglobulinemia therapy: structural mechanistic insights on the role of fenebrutinib.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05345-y

By:

Elamin, Ghazi;
Aljoundi, Aimen;
Alahmdi, Mohamed Issa;
Abo-Dya, Nader E.;
Soliman, Mahmoud E. S.

Publication type:

Article

Correction to: An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach.

Published in:

2022

By:

Shreevatsa, Bhargav;
Dharmashekara, Chandan;
Jain, Anisha S.;
Amachawadi, Raghavendra;
Achar, Raghu Ram;
Syed, Asad;
Shivamallu, Chandan;
Kollur, Shiva Prasad;
Frau, Juan;
Flores-Holguín, Norma;
Glossman-Mitnik, Daniel

Publication type:

Correction Notice

A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05343-0

By:

Kadhim, Mustafa M.;
Jihad, Ali;
Hachim, Safa K.;
Abdullaha, Sallal A. H.;
Taban, Taleeb Zedan;
Rheima, Ahmed Mahdi

Publication type:

Article

A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05342-1

By:

Belhouchet, Houdhaifa R.;
Abbaz, Tahar;
Bendjedou, Amel;
Gouasmia, Abdelkrim;
Villemin, Didier

Publication type:

Article

Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05341-2

By:

Nogara, Pablo Andrei;
Omage, Folorunsho Bright;
Bolzan, Gustavo Roni;
Delgado, Cássia Pereira;
Orian, Laura;
Rocha, João Batista Teixeira

Publication type:

Article

Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05340-3

By:

Azadparvar, Maliheh;
Kheirabadi, M.;
Aliabad, H. A. Rahnamaye

Publication type:

Article

Bending modulus of the rippled graphene: the role of thickness.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05339-w

By:

Wang, Mingjian;
Jiao, Lei;
Zhu, Ranran;
Tan, Zhenquan;
Dai, Shuyu;
Liu, Lizhao

Publication type:

Article

Insights from molecular simulations on liquid slip over nanostructured surfaces.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05338-x

By:

Ramisetti, Srinivasa B.;
Yadav, Anshul

Publication type:

Article

DFT study of therapeutic potential of graphitic carbon nitride as a carrier for controlled release of melphalan: an anticancer drug.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05337-y

By:

Perveen, Mehvish;
Aslam, Farwa;
Nazir, Sidra;
Khan, Muhammad Issa;
Zahra, Ghulam;
Iqbal, Javed

Publication type:

Article

Identification of natural inhibitor against L1 β-lactamase present in Stenotrophomonas maltophilia.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05336-z

By:

H, Sreenithya K.;
Jade, Dhananjay;
Harrison, Michael A.;
Sugumar, Shobana

Publication type:

Article

Virtual screening and repurposing of approved drugs targeting homoserine dehydrogenase from Paracoccidioides brasiliensis.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05335-0

By:

da Cruz, Eliete Costa;
Silva, Marcos Jessé Abrahão;
Gama, Geovanna Carla Bandeira;
Pinheiro, Andrey Henrique Gama;
Gonçalves, Evonnildo Costa;
Siqueira, Andrei Santos

Publication type:

Article

In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05334-1

By:

Cheng, Adrian Josiah T.;
Macalino, Stephani Joy Y.;
Billones, Junie B.;
Balolong, Marilen Parungao;
Murao, Lyre Anni E.;
Carrillo, Maria Constancia O.

Publication type:

Article

Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05329-y

By:

Granados-Tavera, Kevin;
Zambrano-Angulo, Michael;
Hidalgo-Rosa, Yoan;
Zarate, Ximena;
Cárdenas-Jirón, Gloria

Publication type:

Article

Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO2: a DFT study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05328-z

By:

Mancera, Rafael R. C.;
Vaiss, Viviane S.;
Espino, Oliver E. E.;
de Avillez, Roberto R;
Appel, Lucia G.;
Costa, Luciano T.

Publication type:

Article

The impact of cycleanine in cancer research: a computational study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05326-1

By:

Nwaefulu, Ogochukwu Ngozi;
Al-Shar'i, Nizar A.;
Owolabi, Josephine Omonkhelin;
Sagineedu, Sreenivasa Rao;
Woei, Lim Chee;
Wai, Lam Kok;
Islam, Mohammad Kaisarul;
Jayanthi, Sivaraman;
Stanslas, Johnson

Publication type:

Article

Molecular dynamics investigation of the thermal behaviors of magnesium oxide ceramics at different pressures and temperatures.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05302-9

By:

Hadian, Mahdieh;
Nilforoushan, Mohammad Reza;
Toghraie, Davood

Publication type:

Article

-Comparison of σ/ π-hole aerogen-bonding interactions based on C2H4···NgOX2 (Ng = Kr, Xe; X = F, Cl, Br) complexes.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05290-w

By:

Deng, Yiqiang;
Zanzhang;
Cao, Weiliang;
Liu, Yuan;
Zheng, Baishu;
Wang, Zhaoxu

Publication type:

Article

Research and study of 2-((4,6 dimethyl pyrimidine-2-yle) thio)-N-phenyl acetamide derivatives as inhibitors of sirtuin 2 protein for the treatment of cancer using QSAR, molecular docking and molecular dynamic simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05288-4

By:

Ilaghi-Hoseini, Sahar;
Garkani-Nejad, Zahra

Publication type:

Article

Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis.

Published in:

2022

By:

Liu, Zhengguang;
An, Panlong;
Wang, Gao

Publication type:

Correction Notice

Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 11, p. 1, doi. 10.1007/s00894-022-05323-4

By:

Neto, João G. Oliveira;
Viana, Jailton R.;
Lopes, Jardel B. O.;
Lima, Antonio D. S. G.;
Sousa, Marcus L.;
Lage, Mateus R.;
Stoyanov, Stanislav R.;
Lang, Rossano;
Santos, Adenilson O.

Publication type:

Article

Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 11

Computational study of the effect of size and surface functionalization on Au nanoparticles on their stability to study biological descriptors.

Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX.

Exploring <sup>129</sup>Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects.

Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach.

Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones.

Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration.

Mechanical, electronic, thermodynamic and vibrational properties of X<sub>2</sub>MgAl (X = Sc, Ti and Y) from first principles calculations.

MEAM potential–based MD simulations of melting transition on Ni surfaces.

Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies.

The antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approaches.

The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI).

First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O<sub>8</sub> under pressure.

Carbazole-based donor materials with enhanced photovoltaic parameters for organic solar cells and hole-transport materials for efficient perovskite solar cells.

Revealing mechanical property–strengthening micro-mechanism of Ni/Ni<sub>3</sub>Al-based alloys by molecular dynamics simulation.

A DFT study on N<sub>2</sub>O oxidation and methanol synthesis over Bi<sub>4</sub>O<sub>6</sub>: single-site catalytic model of α-Bi<sub>2</sub>Mo<sub>3</sub>O<sub>12</sub>.

An investigation into the structural, electronic, and non-linear optical properties in C<sub>N</sub> (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages.

Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications.

Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties.

Battling BTK mutants with noncovalent inhibitors that overcome Cys481 and Thr474 mutations in Waldenström macroglobulinemia therapy: structural mechanistic insights on the role of fenebrutinib.

Correction to: An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach.

A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug.

A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies.

Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PL<sup>pro</sup>: insights from computational chemistry studies.

Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches.

Bending modulus of the rippled graphene: the role of thickness.

Insights from molecular simulations on liquid slip over nanostructured surfaces.

DFT study of therapeutic potential of graphitic carbon nitride as a carrier for controlled release of melphalan: an anticancer drug.

Identification of natural inhibitor against L1 β-lactamase present in Stenotrophomonas maltophilia.

Virtual screening and repurposing of approved drugs targeting homoserine dehydrogenase from Paracoccidioides brasiliensis.

In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease.

Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers.

Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO<sub>2</sub>: a DFT study.

The impact of cycleanine in cancer research: a computational study.

Molecular dynamics investigation of the thermal behaviors of magnesium oxide ceramics at different pressures and temperatures.

<sup>-</sup>Comparison of σ/ π-hole aerogen-bonding interactions based on C<sub>2</sub>H<sub>4</sub>···NgOX<sub>2</sub> (Ng = Kr, Xe; X = F, Cl, Br) complexes.

Research and study of 2-((4,6 dimethyl pyrimidine-2-yle) thio)-N-phenyl acetamide derivatives as inhibitors of sirtuin 2 protein for the treatment of cancer using QSAR, molecular docking and molecular dynamic simulation.

Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis.

Crystal growth, crystal structure determination, and computational studies of a new mixed (NH<sub>4</sub>)<sub>2</sub>Mn<sub>1–x</sub>Zn<sub>x</sub>(SO<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>6</sub> Tutton salt.