Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 1

Results: 31

Catalytic isomerization of glucose to fructose over organic ligands: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05439-7

By:

Yu, Tao;
Feng, Dexin;
Zhou, Jiancheng;
Si, Yitao;
Liu, Maochang

Publication type:

Article

Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05436-w

By:

Liu, Peng;
Dai, Shanshan;
Lan, Jian;
Lu, Hongsheng;
Wang, Baogang;
Zhu, Yuanqiang

Publication type:

Article

High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05435-x

By:

Abbas, Faheem;
Mohammadi, Mohsen D.;
Louis, Hitler;
Agwamba, Ernest C.

Publication type:

Article

Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05433-z

By:

Verma, Pallavi;
Singh, Chandravir;
Kamlesh, Peeyush Kumar;
Kaur, Kulwinder;
Verma, Ajay Singh

Publication type:

Article

Boron-doped armchair germanene nanoribbons with a width of six atoms in an external field: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05430-2

By:

Van Ngoc, Hoang;
Trang, Trieu Quynh;
Ha, Chu Viet

Publication type:

Article

Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05429-9

By:

Cao, Shu;
Tan, Changbin;
Fei, Anhua;
Hu, Gangqiang;
Fu, Ming;
Lv, Jun

Publication type:

Article

Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05427-x

By:

Parves, Md. Rimon;
Riza, Yasir Mohamed;
Alam, Sanjida;
Jaman, Sadia

Publication type:

Article

Analysis of the protection of copper corrosion by using amino acid inhibitors.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05424-0

By:

Kadhim, Mustafa M.;
Alabboodi, Khalid O.;
Hachim, Safa K.;
Abdullaha, Sallah Ahmed;
Taban, Taleeb Zedan;
Rheima, Ahmed Mahdi

Publication type:

Article

Regulation of external electric field on the high-energy polynitrogen compound 1,5-diaminotetrazole-4 N-oxide.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05423-1

By:

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

Publication type:

Article

Studies of the symmetric binding mode of daclatasvir and analogs using a new homology model of HCV NS5A GT-4a.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05420-4

By:

Saad, Kholoud A.;
Eldawy, Mohammed A.;
Elokely, Khaled M.

Publication type:

Article

Design of short peptides and peptide amphiphiles as collagen mimics and an investigation of their interactions with collagen using molecular dynamics simulations and docking studies.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05419-x

By:

Heise, Ryan M.;
Banerjee, Ipsita A.

Publication type:

Article

Mechanism of Erzhiwan in treating osteoporosis based on molecular docking technology and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05418-y

By:

Li, Yanling;
Li, Ziliang;
Ye, Tongsheng;
Hao, Fuqi;
Wang, Yichi;
Li, Wenqian;
Yan, Qingfeng;
Shi, Huawei;
Han, Weijuan

Publication type:

Article

Adsorption of ammonia on ZrOx-modified graphene nanoribbon: a first-principle investigation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05417-z

By:

Ayesh, Ahmad I.;
El-Muraikhi, Maitha D.

Publication type:

Article

A new insight on the NO–CO reaction at the electronic level: homogeneous, E-R, and L–H mechanisms.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05416-0

By:

Yue, Shuang;
Wu, Chengli;
Li, Kun

Publication type:

Article

The intermolecular interactions of ammonia with chlorine and bromine oxides: a theoretical study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05415-1

By:

Liu, Xiaolei

Publication type:

Article

Design of derivatives of FOX-7-based new four-member heterocyclic insensitive high energy density molecules: a theoretical prospectives.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05414-2

By:

Ghanta, Susanta

Publication type:

Article

Improved docking of peptides and small molecules in iMOLSDOCK.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05413-3

By:

Paul, D. Sam;
Karthe, P.

Publication type:

Article

Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05412-4

By:

Gagui, S.;
Meradji, H.;
Ghemid, S.;
Naeem, S.;
Haq, Bakhtiar Ul;
Ahmed, R.;
Kushwaha, A. K.

Publication type:

Article

Insight into the nature of the noncovalent interactions of furan, pyridine, and pyrazine with AtX.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05411-5

By:

Zhang, Xiaoxiao;
Wu, Junyong;
Yan, Hua;
Chen, Hao;
Mao, Wanxin;
Dai, Guoliang

Publication type:

Article

Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05410-6

By:

Xuchun, Wang

Publication type:

Article

Exploration of natural product database for the identification of potent inhibitor against IDH2 mutational variants for glioma therapy.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05409-z

By:

Murali, Poornimaa;
Karuppasamy, Ramanathan

Publication type:

Article

Computational investigation on the effect of the lysine 2-hydroxyisobutyrylation on argininosuccinate synthetase 1 conformational dynamics in Botrytis cinerea.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05408-0

By:

Wu, Ruihan;
Du, Juan

Publication type:

Article

Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05407-1

By:

Manna, Shibambika;
Samal, Pragati;
Basak, Rohini;
Mitra, Anushka;
Roy, Arijit Kumar;
Kundu, Raima;
Ahir, Amrita;
Roychowdhury, Amlan;
Hazra, Ditipriya

Publication type:

Article

Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05406-2

By:

Qi, Yanjiao;
Liu, Yue;
Zhang, Bo;
Wang, Mingyang;
Cao, Long;
Song, Li;
Jin, Nengzhi;
Zhang, Hong

Publication type:

Article

Silico analysis of the target and possible mechanism of lomustine in the treatment of primary glioblastoma.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05405-3

By:

Zhang, Tieying;
Zhang, Dongdong;
Shi, Feng

Publication type:

Article

Quasi-planar Co atom-doped boron cluster: CoB192−.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05404-4

By:

Lu, Qi Liang;
Liu, Xiao Dong;
Luo, Qi Quan;
Wang, Chen Ri

Publication type:

Article

Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05401-7

By:

Kumar, Rajneesh;
Yadav, Santosh Kumar;
Seth, Ritu;
Singh, Ajeet

Publication type:

Article

Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05392-5

By:

Szewczuk, Nicolas A.;
Duchowicz, Pablo R.;
Pomilio, Alicia B.;
Lobayan, Rosana M.

Publication type:

Article

Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05384-5

By:

Dzifack Kenfack, Guy Maurel;
Tchangnwa Nya, Fridolin;
Ousmanou Bouba, Marius;
Malloum, Alhadji;
Conradie, Jeanet

Publication type:

Article

On the ability of machine learning methods to discover novel scaffolds.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05359-6

By:

Jagdev, Rishi;
Madsen, Thomas Bruun;
Finn, Paul W.

Publication type:

Article

Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 1, p. 1, doi. 10.1007/s00894-022-05402-6

By:

Hassan, Abrar U.;
Sumrra, Sajjad H.;
Mustafa, Ghulam;
Nazar, Muhammad F.;
Zafar, Muhammad N.

Publication type:

Article

Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 1

Catalytic isomerization of glucose to fructose over organic ligands: a DFT study.

Corrosion inhibition mechanism of imidazole ionic liquids with high temperature in 20% HCl solution.

High-performance non-fullerene acceptor-analogues designed from dithienothiophen [3,2-b]-pyrrolobenzothiadiazole (TPBT) donor materials.

Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators.

Boron-doped armchair germanene nanoribbons with a width of six atoms in an external field: a DFT study.

Insights into pralsetinib resistance to the non-gatekeeper RET kinase G810C mutation through molecular dynamics simulations.

Molecular dynamics-based insight of VEGFR-2 kinase domain: a combined study of pharmacophore modeling and molecular docking and dynamics.

Analysis of the protection of copper corrosion by using amino acid inhibitors.

Regulation of external electric field on the high-energy polynitrogen compound 1,5-diaminotetrazole-4 N-oxide.

Studies of the symmetric binding mode of daclatasvir and analogs using a new homology model of HCV NS5A GT-4a.

Design of short peptides and peptide amphiphiles as collagen mimics and an investigation of their interactions with collagen using molecular dynamics simulations and docking studies.

Mechanism of Erzhiwan in treating osteoporosis based on molecular docking technology and molecular dynamics simulation.

Adsorption of ammonia on ZrO<sub>x</sub>-modified graphene nanoribbon: a first-principle investigation.

A new insight on the NO–CO reaction at the electronic level: homogeneous, E-R, and L–H mechanisms.

The intermolecular interactions of ammonia with chlorine and bromine oxides: a theoretical study.

Design of derivatives of FOX-7-based new four-member heterocyclic insensitive high energy density molecules: a theoretical prospectives.

Improved docking of peptides and small molecules in iMOLSDOCK.

Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc<sub>1-x</sub>Y<sub>x</sub>N via ab initio methods.

Insight into the nature of the noncovalent interactions of furan, pyridine, and pyrazine with AtX.

Utility of boron carbide nanotube for removal of Eriochrome blue black from wastewater: a DFT study.

Exploration of natural product database for the identification of potent inhibitor against IDH2 mutational variants for glioma therapy.

Computational investigation on the effect of the lysine 2-hydroxyisobutyrylation on argininosuccinate synthetase 1 conformational dynamics in Botrytis cinerea.

Amentoflavone and methyl hesperidin, novel lead molecules targeting epitranscriptomic modulator in acute myeloid leukemia: in silico drug screening and molecular dynamics simulation approach.

Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis.

Silico analysis of the target and possible mechanism of lomustine in the treatment of primary glioblastoma.

Quasi-planar Co atom-doped boron cluster: CoB<sub>19</sub><sup>2−</sup>.

Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study.

Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities.

Optoelectrical, electronic, and thermodynamic DFT study of a carbon nanoring and its derivative: application as active layer material in organic solar cell performance improvement and nonlinear optics.

On the ability of machine learning methods to discover novel scaffolds.

Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors.