Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 3

Results: 33

Understanding the adsorption mechanism of geosmin, linalool, and o-cresol on Machilis hrabei olfactory receptor MhOR5 via statistical physics modeling and molecular docking simulation.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06327-6

By:

Ben Khemis, Ismahene;
Knani, Salah;
Aouaini, Fatma;
Albadrani, Ghadeer Mohsen;
Alruwaili, Amani;
Ben Lamine, Abdelmottaleb

Publication type:

Article

Plastic deformation mechanisms of ZnS and ZnTe under nanoindentation: molecular dynamics simulations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06330-x

By:

Liu, Chunmei;
Xu, Chao;
Liu, Huaping

Publication type:

Article

Computational studies on the clusters of HONO•(H2O)n(n = 1–7): structures and enthalpy of formation.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06324-9

By:

Bai, Jiadong;
Cao, Jia

Publication type:

Article

In-depth theoretical study on the impact of transition metals incorporation into the cavities of porphyrins considered conjugated bridges in NLO-active push–pull molecules: analysis by DFT, NBO, and TD–DFT.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06326-7

By:

Laib, Assia;
Elhorri, Abdelkader M.;
Hedidi, Madani;
Zouaoui–Rabah, Mourad;
Mahdjoub–Araibi, Hicham;
Zenati, Mahammed

Publication type:

Article

DFT-calculations and RDG analysis (topology) of complexes between glutathione and nucleic bases of pyrymidine series.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06323-w

By:

Kurbatova, Marina S.;
Barannikov, Vladimir P.

Publication type:

Article

Quantum mechanical and machine learning prediction of rotational energy barriers in halogenated aromatic alcohols.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06321-y

By:

Cerabona, Steven T.;
Brown, Gordon G.;
Casabianca, Leah B.

Publication type:

Article

Unveiling the properties of ascorbic acid against M. tb through in silico approach: A comparative drug-based study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06322-x

By:

Kaushik, Aviral;
Peshrana, Arti;
Barapatre, Rohit;
Pansheriya, Shreya;
Kaushal, Radhey Shyam

Publication type:

Article

Oleophobic nanopore in graphene membrane enhances CO2 capture and separation after spontaneous hydrocarbon adsorption.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06319-6

By:

Gu, Zonglin;
Gao, Wenjing;
Chen, Jia;
Zeng, Shuming

Publication type:

Article

First-principles study on energetic cocrystals of CL-20/4,5-MDNI with two different stoichiometric ratios under high pressure.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06318-7

By:

Gao, Zikai;
Gu, Zhihui;
Bao, Mengjie;
Zhang, Peng;
Chu, Yuqin;
Zhu, Yang;
Ma, Peng;
Ma, Congming

Publication type:

Article

Mechanical enhancement of hydroxyapatite via carbon and boron nitride nanotubes: a molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06317-8

By:

Eyidogan, Bugra;
Kirca, Mesut

Publication type:

Article

Theoretical study of the formation of inclusion complexes with some terpenes using different solvating models.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06316-9

By:

de Oliveira, Daniel Augusto Barra;
dos Santos Niculau, Edenilson

Publication type:

Article

Structural transformation in Pd nanoclusters induced by Cu doping: an ADFT study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06305-y

By:

Santiago-Silva, L.;
Cruz-Martínez, H.;
Rojas-Chávez, H.;
López-Sosa, L.;
Calaminici, P.

Publication type:

Article

Computed libraries of avobenzone derivatives with sulfur groups as enhanced UVA filters.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06315-w

By:

Sahoo, Deepak Kumar;
Moi, Smriti;
Gowd, Konkallu Hanumae

Publication type:

Article

The adsorption behavior at the air/water interface of saturated cardanol nonionic surfactants through molecular dynamic simulations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06314-x

By:

Lu, Congying;
Xu, Xinyi;
Xia, Minjia;
Yuan, Zhenyu;
Wang, Haifeng;
Liu, Weiyang;
Yang, Qing;
Ding, Wei

Publication type:

Article

Reduction of hydrogen peroxide by amine-based diselenides: understanding the effect of substitutions on reactivity.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06313-y

By:

Chari, Vishnu Rama;
Behera, Raghu Nath

Publication type:

Article

Dioscorea bulbifera seed peel chars as electrocatalysts for hydrogen evolution reactions—experimental and theoretical investigations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06312-z

By:

Unoka, Edith C.;
Iyasele, J. U.;
Uwidia, I. E.;
Nnaji, Precious C.;
Lobb, Kevin;
Nnaji, Nnaemeka

Publication type:

Article

Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties.

Published in:

2025

By:

Rosa, Nathália M. P.;
Borges Jr., Itamar

Publication type:

Literature Review

Methyl formate synthesis via SNAcyl esterification on interstellar ice mantles.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06310-1

By:

Bovolenta, Giulia M.;
Vogt-Geisse, Stefan

Publication type:

Article

Exploring the dominant interactions: unveiling the stable structure of theobromine-water complexes through DFT and ab initio investigations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06309-8

By:

Tanvi;
Ilyas, Mohd Tauheed;
Saini, G. S. S.;
Mukhopadhyay, Anamika

Publication type:

Article

Theoretical prediction of disulfide defects (S22−) in molybdenum disulfide monolayers.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06306-x

By:

Ryzhikov, Maxim R.;
Kozlova, Svetlana G.

Publication type:

Article

Local and non-local chemical potential and hardness: a grand canonical ensemble approach.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06311-0

By:

Zerón, Paulino;
Pantoja-Hernández, Maurizio A.;
Franco-Pérez, Marco;
Gázquez, José L.

Publication type:

Article

Malaria parasite cysteine and aspartic proteases as key drug targets for antimalarial therapy.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06303-0

By:

Adeoye, Akinwunmi O.;
Lobb, Kevin A.

Publication type:

Article

The low-temperature dissolution characteristics of water in coal-based hydrocarbon fuels and its molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06302-1

By:

He, Zengzhi;
Du, Chongpeng;
Yu, Jun;
Jing, Siyi;
Du, Zonggang;
Gao, Lichuan;
Wang, Chong;
Lei, Jiaxi;
Zhu, Yonghong;
Cui, Louwei;
Han, Wei;
Li, Dong

Publication type:

Article

In silico insights into the membrane disruption induced by the protonation of ionizable lipids.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06308-9

By:

Zhao, Zhen;
Zhang, Hao;
Zhuang, Xiaoyan;
Yan, Lijuan;
Li, Guangyong;
Li, Jun;
Yan, Hui

Publication type:

Article

Rheological characterization of CuZr metallic glasses at the atomic scale.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06307-w

By:

Amigo, Nicolás

Publication type:

Article

Theoretical study by DFT and TD–DFT of NLO-active push–pull molecules composed of conjugated bridges based on cyclic rings: Titanol, Ferrol, Nickelol and Zinkol.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06294-y

By:

Mahdjoub–Araibi, Hicham;
Zouaoui–Rabah, Mourad;
Hedidi, Madani;
Elhorri, Abdelkader M.;
Laib, Assia;
Zenati, Mohammed

Publication type:

Article

Monomer, cyclic dimer of dimethyl sulfoxide, and dimethyl sulfoxide-water hydrogen bonded complexes: FTIR studies and quantum chemical calculations.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06300-3

By:

Shanmugam, R.;
Dineshkumar, P.;
Sangeetha, T.;
Mounica, P.;
Ramya, K.;
Elangovan, A.;
Arivazhagan, G.

Publication type:

Article

Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06296-w

By:

Ahmed, Mukhtar;
Sudhanshu;
Malhotra, Sumit Sahil;
Alsubaie, Abdullah Saad;
El-Bahy, Salah M.;
Mohapatra, Ranjan Kumar;
Ansari, Azaj

Publication type:

Article

Discovery of iron-oxo-catalyzed oxidation of fluorophenyl systems to carbonyls or epoxides: reactive intermediates determined mechanism.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06295-x

By:

Jiang, Xue;
Zeng, Yang;
Si, Yujun;
Yang, Lijun

Publication type:

Article

Molecular dynamics simulation shows enhanced stability in scaffold-based macromolecule, designed by protein engineering: a novel methodology adapted for converting Mtb Ag85A to a multi-epitope vaccine.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06301-2

By:

Hazra, Ditipriya;
Rahman, Shakilur;
Ganguly, Manisha;
Das, Amit Kumar;
Roychowdhury, Amlan

Publication type:

Article

In silico pentapeptide design for the inhibition between S100 calcium-binding A9 (S100A9) proteins.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06298-8

By:

Pan, Jintao;
Ng, Chong Lee;
Lim, Theam Soon;
Choong, Yee Siew

Publication type:

Article

Theoretical study on fused 1,2,3,4-tetrazine-1,3-dinitroxide derivatives under external electric field.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06289-9

By:

Gu, Zhihui;
Bo, Mengjie;
Gao, Zikai;
Ma, Congming;
Ma, Peng

Publication type:

Article

The total energy from X-ray electron density?

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-024-06224-4

By:

Massa, Lou;
Matta, Chérif F.

Publication type:

Article

Works matching IS 16102940 AND DT 2025 AND VI 31 AND IP 3

Understanding the adsorption mechanism of geosmin, linalool, and o-cresol on Machilis hrabei olfactory receptor MhOR5 via statistical physics modeling and molecular docking simulation.

Plastic deformation mechanisms of ZnS and ZnTe under nanoindentation: molecular dynamics simulations.

Computational studies on the clusters of HONO•(H<sub>2</sub>O)n(n = 1–7): structures and enthalpy of formation.

In-depth theoretical study on the impact of transition metals incorporation into the cavities of porphyrins considered conjugated bridges in NLO-active push–pull molecules: analysis by DFT, NBO, and TD–DFT.

DFT-calculations and RDG analysis (topology) of complexes between glutathione and nucleic bases of pyrymidine series.

Quantum mechanical and machine learning prediction of rotational energy barriers in halogenated aromatic alcohols.

Unveiling the properties of ascorbic acid against M. tb through in silico approach: A comparative drug-based study.

Oleophobic nanopore in graphene membrane enhances CO<sub>2</sub> capture and separation after spontaneous hydrocarbon adsorption.

First-principles study on energetic cocrystals of CL-20/4,5-MDNI with two different stoichiometric ratios under high pressure.

Mechanical enhancement of hydroxyapatite via carbon and boron nitride nanotubes: a molecular dynamics study.

Theoretical study of the formation of inclusion complexes with some terpenes using different solvating models.

Structural transformation in Pd nanoclusters induced by Cu doping: an ADFT study.

Computed libraries of avobenzone derivatives with sulfur groups as enhanced UVA filters.

The adsorption behavior at the air/water interface of saturated cardanol nonionic surfactants through molecular dynamic simulations.

Reduction of hydrogen peroxide by amine-based diselenides: understanding the effect of substitutions on reactivity.

Dioscorea bulbifera seed peel chars as electrocatalysts for hydrogen evolution reactions—experimental and theoretical investigations.

Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties.

Methyl formate synthesis via SNAcyl esterification on interstellar ice mantles.

Exploring the dominant interactions: unveiling the stable structure of theobromine-water complexes through DFT and ab initio investigations.

Theoretical prediction of disulfide defects (S<sub>2</sub><sup>2−</sup>) in molybdenum disulfide monolayers.

Local and non-local chemical potential and hardness: a grand canonical ensemble approach.

Malaria parasite cysteine and aspartic proteases as key drug targets for antimalarial therapy.

The low-temperature dissolution characteristics of water in coal-based hydrocarbon fuels and its molecular dynamics simulation.

In silico insights into the membrane disruption induced by the protonation of ionizable lipids.

Rheological characterization of CuZr metallic glasses at the atomic scale.

Theoretical study by DFT and TD–DFT of NLO-active push–pull molecules composed of conjugated bridges based on cyclic rings: Titanol, Ferrol, Nickelol and Zinkol.

Monomer, cyclic dimer of dimethyl sulfoxide, and dimethyl sulfoxide-water hydrogen bonded complexes: FTIR studies and quantum chemical calculations.

Structures, bonding aspects and spectroscopic parameters of morin, myricetin, and quercetin with copper/zinc complexes: DFT and TDDFT exploration.

Discovery of iron-oxo-catalyzed oxidation of fluorophenyl systems to carbonyls or epoxides: reactive intermediates determined mechanism.

Molecular dynamics simulation shows enhanced stability in scaffold-based macromolecule, designed by protein engineering: a novel methodology adapted for converting Mtb Ag85A to a multi-epitope vaccine.

In silico pentapeptide design for the inhibition between S100 calcium-binding A9 (S100A9) proteins.

Theoretical study on fused 1,2,3,4-tetrazine-1,3-dinitroxide derivatives under external electric field.

The total energy from X-ray electron density?