Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 9

Results: 44

Influence of the interatomic repulsive hardness on the microstructure and dynamics of CuZr metallic glasses.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05269-7

By:

Cao, Xianying;
Sun, Minhua

Publication type:

Article

Explaining the interaction of mangiferin with MMP-9 and NF-ƙβ: a computational study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05260-2

By:

Gálvez-Rodríguez, Andy;
Ferino-Pérez, Anthuan;
Rodríguez-Riera, Zalua;
Rodeiro Guerra, Idania;
Řeha, David;
Minofar, Babak;
Jáuregui-Haza, Ulises J.

Publication type:

Article

Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05274-w

By:

Carvalho, Felipe Silva;
Braga, João Pedro;
Alves, Márcio Oliveira

Publication type:

Article

Natural inhibitors of SARS-CoV-2 main protease: structure based pharmacophore modeling, molecular docking and molecular dynamic simulation studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05286-6

By:

Halimi, Mohammad;
Bararpour, Parvindokht

Publication type:

Article

CB1 as a novel target for Ginkgo biloba's terpene trilactone for controlling chemotherapy-induced peripheral neuropathy (CIPN).

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05284-8

By:

Samandar, Farzaneh;
Tehranizadeh, Zeinab Amiri;
Saberi, Mohammad Reza;
Chamani, Jamshidkhan

Publication type:

Article

Interaction of glucosamine with uracil and thymine: a computational study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05291-9

By:

Srivastava, Aditi;
Pandey, B. K.;
Gupta, Shivani;
Mishra, Saurav

Publication type:

Article

Identification of natural inhibitors to inhibit C. acnes lipase through docking and simulation studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05289-3

By:

Singh, Akash Pratap;
Arya, Hemant;
Singh, Vijay;
Kumar, Pradeep;
Gautam, Hemant K.

Publication type:

Article

Study the nature of interaction between 5-Fluorouracil anti-cancer drug and borospherene.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05287-5

By:

Jiang, Yuan

Publication type:

Article

Investigation of the electronic structural and optical properties of CH3NH3HgI3 crystal.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05259-9

By:

Yao, Ming;
Xu, Gang;
Zhang, Mingtao;
Zhang, Binbin;
Zhu, Jinmeng;
Wang, Chunhai

Publication type:

Article

High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05283-9

By:

Iqbal, Malik Muhammad Asif;
Mehboob, Muhammad Yasir;
Hassan, Talha;
Khan, Muhammad Shahzeb;
Arshad, Muhammad

Publication type:

Article

Stability mechanism of SiO2/SDS dispersion for foam flooding in hydrocarbon reservoirs: experimental research and molecular simulation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05277-7

By:

Liu, Nannan;
Chen, Yan;
Jiang, Wanjun;
Chen, Xinglong;
Du, Hui;
Xu, Hui;
Zhang, Yingnan;
Zhao, Huijun;
Ju, Binshan

Publication type:

Article

Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05281-x

By:

Silva, Thiago Soares;
Cruz, Állefe Barbosa;
Rodrigues, Karinna Gomes Oliveira;
Pereira, Douglas Henrique

Publication type:

Article

A DFT study of the interaction of aspirin, paracetamol and caffeine with one water molecule.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05258-w

By:

Zeinalipour-Yazdi, Constantinos D.

Publication type:

Article

Atomic excited states and the related energy levels.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05257-x

By:

Zadeh, Dariush Habibollah

Publication type:

Article

Structural and vibrational investigation of Cis–Trans isomers of potent insecticide allethrin.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05272-y

By:

Darugar, Vahidreza;
Vakili, Mohammad;
Manzur, María E.;
Brandán, Silvia Antonia

Publication type:

Article

Protein secondary structure assignment using residual networks.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05271-z

By:

Antony, Jisna Vellara;
Koya, Roosafeed;
Pournami, Pulinthanathu Narayanan;
Nair, Gopakumar Gopalakrishnan;
Balakrishnan, Jayaraj Pottekkattuvalappil

Publication type:

Article

Butein as a potential binder of human ACE2 receptor for interfering with SARS-CoV-2 entry: a computer-aided analysis.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05270-0

By:

Kapoor, Neha;
Ghorai, Soma Mondal;
Khuswaha, Prem Kumar;
Bandichhor, Rakeshwar;
Brogi, Simone

Publication type:

Article

Identification of missense SNP-mediated mutations in the regulatory sites of aldose reductase (ALR2) responsible for treatment failure in diabetic complications.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05256-y

By:

Vyas, Bhawna;
Choudhary, Shalki;
Verma, Himanshu;
Kumar, Manoj;
Malik, Ashok Kumar

Publication type:

Article

Utilization of boron carbide nanosheet in the recognition cathinone drug concentration in the human body.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05268-8

By:

Liu, Huifang;
Wang, KeWei

Publication type:

Article

Molecular dynamics simulations of a central nervous system-penetrant drug AZD3759 with lipid bilayer.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05266-w

By:

Liang, Yanshu;
Zhi, Shuang;
Qiao, Zhixia;
Meng, Fancui

Publication type:

Article

Recent advances in theoretical studies on transition-metal–catalyzed regioselective C-H functionalization of indoles.

Published in:

2022

By:

Ma, Hongsheng;
Yu, Tongyan;
Chi, Longxiao;
Huang, Cong;
Li, Xuwen;
Zhang, Rui;
Deng, Chao

Publication type:

Literature Review

A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05263-z

By:

Bazan, Selma Fabiana;
Duarte, Hélio Anderson;
de Lima, Guilherme Ferreira

Publication type:

Article

Structural transformation of methyl urotropine perchlorate under high pressure.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05246-0

By:

Zhao, Meihua;
Cao, Jun;
Xu, Jiani;
Xia, Wenxin;
Xu, Xiaosong;
Zhang, Renfa;
Ma, Peng;
Ma, Congming

Publication type:

Article

Formation of phosphorus monoxide through the P(4S)+O2(3Σ-)→O(3P)+PO(2Π) reaction.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05242-4

By:

Gomes, Alexandre C. R.;
Rocha, Carlos M. R.;
Jasper, Ahren W.;
Galvão, Breno R. L.

Publication type:

Article

Comment on "Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene".

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05255-z

By:

Zare, Elham;
Rezaei, Ghasem;
Vaseghi, Behrooz

Publication type:

Article

Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05245-1

By:

Quadri, Taiwo W.;
Olasunkanmi, Lukman O.;
Fayemi, Omolola E.;
Lgaz, Hassane;
Dagdag, Omar;
Sherif, El-Sayed M.;
Akpan, Ekemini D.;
Lee, Han-Seung;
Ebenso, Eno E.

Publication type:

Article

Understanding gilteritinib resistance to FLT3-F691L mutation through an integrated computational strategy.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05254-0

By:

Zhou, Shibo;
Yang, Bo;
Xu, Yufeng;
Gu, Aihua;
Peng, Juan;
Fu, Jinfeng

Publication type:

Article

Quantum mechanical study of interactions between sunscreen ingredients and nucleotide bases.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05253-1

By:

Volk, Kyle R.;
Casabianca, Leah B.

Publication type:

Article

In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05252-2

By:

Nascimento, Letícia A.;
Nascimento, Érica C. M.;
Martins, João B. L.

Publication type:

Article

Unveiling the effect of 2D silagraphene structural diversity on electronic properties: DFT, DOS, and ELF studies.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05251-3

By:

Chataoui, Hassan;
Bahsis, Lahoucine;
Anane, Hafid;
Jarid, Abdellah;
El Houssame, Soufiane

Publication type:

Article

Electronic, non-linear optical, optoelectronic, and thermodynamic properties of undoped and doped bis (ethylenedithio) tetraselenafulvalene (BETS) (C10H8S4Se4) molecule: first study using ab initio investigation

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05250-4

By:

Ntieche, Zounedou;
Abe, Martin Thierry Ottou;
freidy, Olinga Mbala Gaspard;
Ejuh, Geh Wilson;
Ndjaka, Jean Marie Bienvenu

Publication type:

Article

Adsorption of thiotepa anticancer drugs on the C3N nanotube as promising nanocarriers for drug delivery.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05248-y

By:

Li, Jia Yu;
Tang, Yu Han;
Tang, Li;
Chen, Ling Yan

Publication type:

Article

Noncovalent interactions between benzochalcogenadiazoles and nitrogen bases.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05247-z

By:

Zhang, Lili;
Zeng, Yanli;
Li, Xiaoyan;
Zhang, Xueying

Publication type:

Article

Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theories.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05243-3

By:

Leal, Régis Casimiro;
Marinho, Ysa Beatriz Dantas;
de Andrade, Maria Andreizi Monteiro;
da Luz Sousa, Iran

Publication type:

Article

Experimental and theoretical studies of the influence of alkyl groups on the photovoltaic properties of (E)-6-((2, 3-dihydroxylnaphthalene)diazenyl)-1H-benzoisoquinoline-1,3-dione-based organic solar cell.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05228-2

By:

Asogwa, Fredrick C.;
Louis, Hitler;
Ameuru, Umar S.;
Unimuke, Tomsmith O.;
Adegoke, Kayode A.;
Magu, Thomas O.;
Agwamba, Ernest C.

Publication type:

Article

Comparison among several vibronic coupling methods.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05230-8

By:

Torres, Amanda D.;
de Moura, Carlos E. V.;
Oliveira, Ricardo R.;
Rocha, Alexandre B.

Publication type:

Article

Spirothienoquinoline-based acceptor molecular systems for organic solar cell applications: DFT investigation.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05226-4

By:

Bibi, Zeeshana;
Iqbal, Javed;
Khera, Rasheed Ahmad;
Asgher, Muhammad

Publication type:

Article

Pharmacophore-based virtual screening from phytocannabinoids as antagonist r-CB1.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05219-3

By:

Correia, Lenir C.;
Ferreira, Jaderson V.;
de Lima, Henrique B.;
Silva, Guilherme M.;
da Silva, Carlos H. T. P.;
de Molfetta, Fábio A.;
Hage-Melim, Lorane I. S.

Publication type:

Article

The Conversation on Non-Covalent Interactions: an introduction.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05192-x

By:

Clark, Tim;
Brinck, Tore

Publication type:

Article

Journal of molecular modeling conversations.

Published in:

2022

By:

Clark, Tim

Publication type:

Editorial

Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05190-z

By:

Szalewicz, Krzysztof;
Jeziorski, Bogumił

Publication type:

Article

The Importance of Electrostatics and Polarization for Noncovalent Interactions: Ionic Hydrogen Bonds vs Ionic Halogen Bonds.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05189-6

By:

Brinck, Tore;
Borrfors, André Nyberg

Publication type:

Article

Non-covalent interactions from a Quantum Chemical Topology perspective.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05188-7

By:

Popelier, Paul L. A.

Publication type:

Article

The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05187-8

By:

Mo, Yirong;
Danovich, David;
Shaik, Sason

Publication type:

Article