Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 3

Results: 34

Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactions.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04713-4

By:

Li, Yuchun;
Wang, Xiaoting;
Wang, Hui;
Ni, Yuxiang;
Wang, Hongyan

Publication type:

Article

Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04717-0

By:

Alisi, Ikechukwu Ogadimma;
Uzairu, Adamu;
Idris, Sulaiman Ola

Publication type:

Article

Molecular design of energetic tetrazine-triazole derivatives.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04714-3

By:

Li, Yi;
Li, Yanyue;
Jin, Shaohua;
Li, Shengfu;
Chen, Kun;
Bao, Fang

Publication type:

Article

Theoretical research about nonmetallic energetic salts with pentazolate anion.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04712-5

By:

Wang, Hao-Ran;
Zhang, Chong;
Hu, Bing-Cheng;
Ju, Xue-Hai

Publication type:

Article

Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04711-6

By:

Muhsen, Haider O.;
Almayyali, Ali Obies Muhsen;
Al-Mamoori, Ammar Yahya;
Mahmood, Fatin Fadhel

Publication type:

Article

Effect of ZnO-based nanophotocatalyst on degradation of aniline.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04710-7

By:

Ashouri, Reihaneh;
Rasekh, Behnam;
Kasaeian, Alibakhsh;
Sheikhpour, Mojgan;
Yazdian, Fatemeh;
Dehghani Mobarakeh, Mostafa

Publication type:

Article

Molecular modeling on the pressure-driven methane desorption in illite nanoslits.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04708-1

By:

Wang, Dongbo;
Zhang, Li;
Cai, Changhong;
Li, Nong;
Yang, Mingli

Publication type:

Article

Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04707-2

By:

Wanjari, Pravin J.;
Singh, Tejender;
Sofi, Firdoos Ahmad;
Bharatam, Prasad V.

Publication type:

Article

Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04706-3

By:

Pipim, George Baffour;
Opoku, Ernest

Publication type:

Article

Importance of substituents in ring opening: a DFT study on a model reaction of thiazole to thioamide.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04704-5

By:

Bai, Xue;
Qin, Dan;
Yang, Lijun

Publication type:

Article

Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04703-6

By:

Ghosh, Arabinda;
Chakraborty, Monoswi;
Chandra, Anshuman;
Alam, Mohamad Parvez

Publication type:

Article

Investigation of UV-vis spectra of azobenzene containing carboxyl groups.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04702-7

By:

Zhao, Jianqiang;
Zhang, Yue;
Yan, Xin;
Gan, Lihua;
Wang, Guanlei

Publication type:

Article

Elucidation of the hetero-dimeric binding activity of LasR and RhlR proteins with the promoter DNA and the role of a specific Phe residue during the biosynthesis of HCN synthase from opportunistic pathogen Pseudomonas aeruginosa.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04701-8

By:

Chowdhury, Nilkanta;
Bagchi, Angshuman

Publication type:

Article

Structural insights into the biological activity of a thioxopyrimidine derivative.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04700-9

By:

Naves, Luiz F. N.;
Borges, Nadia M.;
Custodio, Jean M. F.;
Vaz, Wesley F.;
Bastos, Rodrigo M.;
Cunha, Silvio;
Napolitano, Hamilton B.

Publication type:

Article

Identifying selective agonists targeting LXRβ from terpene compounds of alismatis rhizoma.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04699-z

By:

Lin, Chuanjiong;
Li, Jianzong;
Wu, Chuanfang;
Bao, Jinku

Publication type:

Article

Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04697-1

By:

Long, Zhengwu;
Zhou, Sijia;
Jiang, Shaoting;
Ma, Wenbo;
Ding, Yanhuai;
You, Lingyun;
Tang, Xianqiong;
Xu, Fu

Publication type:

Article

Structure prediction, molecular simulations of RmlD from Mycobacterium tuberculosis, and interaction studies of Rhodanine derivatives for anti-tuberculosis activity.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04696-2

By:

N, Harathi;
P, Sreenivasa Reddy;
Sura, Mounica;
Daddam, Jayasimha Rayalu

Publication type:

Article

Borophene−supported single transition metal atoms as potential oxygen evolution/reduction electrocatalysts: a density functional theory study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04693-5

By:

Xu, Xuewen;
Si, Ruihao;
Dong, Yao;
Li, Lanlan;
Zhang, Minghui;
Wu, Xiaoyi;
Zhang, Jun;
Fu, Kun;
Guo, Yue;
He, Yanyan

Publication type:

Article

Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04691-7

By:

Karami, Zohre;
Hamed Mashhadzadeh, Amin;
Habibzadeh, Sajjad;
Ganjali, Mohammad Reza;
Ghardi, El Mehdi;
Hasnaoui, Abdellatif;
Vatanpour, Vahid;
Sharma, Gaurav;
Esmaeili, Amin;
Stadler, Florian J.;
Saeb, Mohammad Reza

Publication type:

Article

First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS2 van der Waals heterostructures.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04690-8

By:

Neupane, Hari Krishna;
Adhikari, Narayan Prasad

Publication type:

Article

Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04688-2

By:

Roy, Ria Sinha;
Ghosh, Subhadip;
Hatua, Kaushik;
Nandi, Prasanta K.

Publication type:

Article

Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04687-3

By:

Haruna, K.;
Muthu, S.;
Aayisha, S.;
Peedikakal, A.;
Al-Saadi, A. A.

Publication type:

Article

Density functional theory study to functionalization of BC2N nanotubes with cysteine amino acid.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04685-5

By:

Zeng, Xiuyun;
Sarkar, A.

Publication type:

Article

Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04681-9

By:

Martins, Marcelo Gonçalves;
da Silva Arouche, Tiago;
Neto, Abel Ferreira Gomes;
da Cruz, Jorddy Neves;
da Costa, Fabio Luiz Paranhos;
Fernandes, Lindemberg Lima;
de Carvalho Junior, Raul Nunes;
da Silva Costa, José Francisco;
de Jesus Chaves Neto, Antonio Maia

Publication type:

Article

Charge transport in polythiophene molecular device: DFT analysis.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04680-w

By:

Sirohi, Ankit;
SanthiBhushan, Boddepalli;
Srivastava, Anurag

Publication type:

Article

Formation enthalpies and dilute heats of HCP-HCP disordered binary alloys: modified ones of embedded atom method potentials.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04678-4

By:

Jin, Hak-Son;
Ho, Song-Nam;
Ri, Hyok-Chol;
Yang, He

Publication type:

Article

Generative chemistry: drug discovery with deep learning generative models.

Published in:

2021

By:

Bian, Yuemin;
Xie, Xiang-Qun

Publication type:

Literature Review

Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04669-5

By:

Oliveira, Marco Aurélio Souza;
Oliveira, Roberta Siqueira Soldaini;
Borges, Itamar

Publication type:

Article

Reactivity between medium-sized silicon cluster and NO2: first principles study.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04667-7

By:

Chahal, Ankur;
Abbas, Haider

Publication type:

Article

QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04655-3

By:

Rovaletti, Anna;
Greco, Claudio;
Ryde, Ulf

Publication type:

Article

The redox potential of flavin derivatives as a mediator in biosensors.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04650-8

By:

Pakiari, A. H.;
Salarhaji, M.;
Abdollahi, T.;
Safapour, M.

Publication type:

Article

Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSin0/− (n = 8–20) with a double-hybrid density functional theory.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04637-5

By:

Dong, Xueyan;
Yang, Zhaofeng;
Yang, Jucai

Publication type:

Article

Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04634-8

By:

Sun, Kang-bo;
Zhang, Shu-hai;
Ren, Fu-de;
Hao, Yong-Ping;
Ba, Shu-hong

Publication type:

Article

A computational study of intercalation of streptozotocin (STZ) into DNA base pairs.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04620-0

By:

Khan, Muhammad Isa;
Gulzar, Salma;
Majid, Abdul;
Noor, Irum

Publication type:

Article