Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 4

Results: 40

Exploring biogenic chalcones as DprE1 inhibitors for antitubercular activity via in silico approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05521-8

By:

Rathod, Sanket;
Chavan, Pooja;
Mahuli, Deepak;
Rochlani, Sneha;
Shinde, Shalini;
Pawar, Swaranjali;
Choudhari, Prafulla;
Dhavale, Rakesh;
Mudalkar, Pralhad;
Tamboli, Firoj

Publication type:

Article

Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05530-7

By:

Santos, Taináh M. R.;
Tavares, Camila A.;
Pereira, Ander F.;
da Cunha, Elaine F. F.;
Ramalho, Teodorico C.

Publication type:

Article

Transition metal (X = Mn, Fe, Co, Ni, Cu, Zn)-doped graphene as gas sensor for CO2 and NO2 detection: a molecular modeling framework by DFT perspective.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05526-3

By:

Mollaamin, Fatemeh;
Monajjemi, Majid

Publication type:

Article

Hollow polyhedral structures and properties of Ag2n-1Sn− (n = 2–11) clusters: A theoretical study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05524-5

By:

Tian, Zhimei;
Song, Chongfu;
Wang, Chang;
Wu, Hai

Publication type:

Article

De novo drug design based on Stack-RNN with multi-objective reward-weighted sum and reinforcement learning.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05523-6

By:

Hu, Pengwei;
Zou, Jinping;
Yu, Jialin;
Shi, Shaoping

Publication type:

Article

Correction to: Charge ordering in the metal–insulator transition of V-doped CrO2 in the rutile structure.

Published in:

2023

By:

Biswas, Sarajit;
De Raychaudhuryd, Molly

Publication type:

Correction Notice

The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT Study.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05527-2

By:

Liang, Zeng;
Li, Kejiang;
Guo, Feng;
Zhang, Hang;
Bu, Yushan;
Zhang, Jianliang

Publication type:

Article

Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05519-2

By:

Maşlakcı, Zafer

Publication type:

Article

Molecular dynamics study of nano-indentation deformation behavior of Al/Al90Sm10 nanolaminate.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05518-3

By:

Mishra, Srishti;
Pal, Snehanshu

Publication type:

Article

Anticorrosion performance assessment of silane-modified chitosan/epoxy primer coatings on mild steel in saline environment using computational simulation techniques.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05517-4

By:

Uzochukwu, Ikechukwu N.;
Arukalam, Innocent O.;
Njoku, Chigoziri N.

Publication type:

Article

Multi-dimensional structural footprint identification for the design of potential scaffolds targeting METTL3 in cancer treatment from natural compounds.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05516-5

By:

Issahaku, Abdul Rashid;
Mncube, Samukelisiwe Minenhle;
Agoni, Clement;
Kwofie, Samuel K.;
Alahmdi, Mohamed Issa;
Abo-Dya, Nader E.;
Sidhom, Peter A.;
Tawfeek, Ahmed M.;
Ibrahim, Mahmoud A. A.;
Mukelabai, Namutula;
Soremekun, Opeyemi;
Soliman, Mahmoud E. S.

Publication type:

Article

Rare deleterious mutations in Bruton's tyrosine kinase as biomarkers for ibrutinib-based therapy: an in silico insight.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05515-6

By:

Meena, Jaishree;
Hasija, Yasha

Publication type:

Article

Inhibitory mechanism of n-MTAB AuNPs for α-synuclein aggregation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05513-8

By:

Liu, Rui Rui;
Zhai, Hong Lin;
Zhu, Min;
Shao, Hai Ping;
Wang, Tian Hua

Publication type:

Article

Computational study of physicochemical, optical, and thermodynamic properties of 2,2-dimethylchromene derivatives.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05510-x

By:

Eone II, J. R.;
Assatse, Y. Tadjouteu;
Kamsi, R. A. Yossa;
Abe, M. T. Ottou;
Ndjaka, J. M. B.

Publication type:

Article

Molecular recognition of SARS-CoV-2 spike protein with three essential partners: exploring possible immune escape mechanisms of viral mutants.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05509-4

By:

Cheng, Yan;
Zheng, Dan;
Zhang, Derong;
Guo, Du;
Wang, Yueteng;
Liu, Wei;
Liang, Li;
Hu, Jianping;
Luo, Ting

Publication type:

Article

Structural, elastic, electronic, and optical properties of NaAlSi3O8 and Al4[Si4O10](OH)8 from first-principles calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05508-5

By:

Tao, Ya-Le;
Gao, Juan;
Liu, Qi-Jun;
Liu, Zheng-Tang

Publication type:

Article

Structural requirement of RARγ agonism through computational aspects.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05507-6

By:

Liu, Haihan;
Hu, Baichun;
Luan, Jiasi;
Sun, Yuqing;
Wang, Shizun;
Li, Weixai;
Chen, Lu;
Wang, Hanxun;
Gao, Yinli;
Wang, Jian

Publication type:

Article

Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05506-7

By:

Janakiraman, V.;
Sudhan, M.;
Alzahrani, Khalid J.;
Alshammeri, Saleh;
Ahmed, Shiek S. S. J.;
Patil, Shankargouda

Publication type:

Article

DFT study of the conformation, hydrogen bonds, IR, Raman, and NMR spectra of 1,3-disubstituted p-tert-butylthiacalix[4]arenes.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05505-8

By:

Furer, Victor L.;
Vandyukov, Alexandr E.;
Ovsyannikov, Alexandr S.;
Solovieva, Svetlana E.;
Antipin, Igor S.

Publication type:

Article

Discovery of novel S6K1 inhibitors by an ensemble-based virtual screening method and molecular dynamics simulation.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05504-9

By:

Zhang, Hui;
Zhang, Hong-Rui;
Zhang, Jian;
Hu, Mei-Ling;
Ren, Li;
Luo, Qing-Qing;
Qi, Hua-Zhao

Publication type:

Article

In silico designing of a novel polyvalent multi-subunit peptide vaccine leveraging cross-immunity against human visceral and cutaneous leishmaniasis: an immunoinformatics-based approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05503-w

By:

Bhattacharjee, Mainak;
Banerjee, Monojit;
Mukherjee, Arun

Publication type:

Article

The effects of grain size and temperature on mechanical properties of CoCrNi medium-entropy alloy.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05502-x

By:

Zhang, Can;
Han, Ben;
Shi, Mingxing

Publication type:

Article

Electronic band structure and density of state modulation of amphetamine and ABW type–zeolite adsorption system: DFT-CASTEP analysis.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05501-y

By:

El-Sayed, Doaa S.

Publication type:

Article

DFT and TD-DFT study of hydrogen bonded complexes of aspartic acid and n water (n = 1 and 2).

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05500-z

By:

de Lima, Amanda Marques;
Frazão, Nilton Ferreira;
Velardez, Gustavo Fabián

Publication type:

Article

An improved parameterization procedure for NDDO-descendant semi-empirical methods.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05499-3

By:

Ong, Adrian Wee Wen;
Cao, Steve Yueran;
Kwek, Leong Chuan

Publication type:

Article

Quadripartite bond length rule applied to two prototypical aromatic and antiaromatic molecules.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05498-4

By:

Wolański, Łukasz;
Grochala, Wojciech

Publication type:

Article

First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP1−xBix alloys.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05497-5

By:

Oumelaz, F.;
Nemiri, O.;
Boumaza, A.;
Meradji, H.;
Ghemid, S.;
Khenata, R.;
Bin-Omran, S.;
Ahmed, R.;
Tahir, S. A.

Publication type:

Article

Docking and simulation studies on cyclin D/CDK4 complex for targeting cell cycle arrest in cancer using flavanone and its congener.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05496-6

By:

Nagare, Sagar;
Lokhande, Kiran Bharat;
Swamy, K. Venkateswara

Publication type:

Article

Unveiling the theoretical aspects of superelectrophilic activation in an inverse demand Diels-Alder reaction.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05495-7

By:

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

Publication type:

Article

Intrinsic relationship between viscosity, viscosity index, and molecular structure of isoalkanes.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05494-8

By:

He, Leilei;
Su, Shuo;
Zhao, Yi;
Long, Jun

Publication type:

Article

A compact review of progress and prospects of deep learning in drug discovery.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05492-w

By:

Li, Huijun;
Zou, Lin;
Kowah, Jamal Alzobair Hammad;
He, Dongqiong;
Liu, Zifan;
Ding, Xuejie;
Wen, Hao;
Wang, Lisheng;
Yuan, Mingqing;
Liu, Xu

Publication type:

Article

Possible boron-rich amorphous silicon borides from ab initio simulations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05491-x

By:

Karacaoğlan, Ayşegül Özlem Çetin;
Durandurdu, Murat

Publication type:

Article

Threat of respiratory syncytial virus infection knocking the door: a proposed potential drug candidate through molecular dynamics simulations, a future alternative.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05489-5

By:

Mitra, Debanjan;
Afreen, Shagufta;
Das Mohapatra, Pradeep K.;
Abdalla, Mohnad

Publication type:

Article

Pharmacoinformatics-based screening of active compounds from Vitex negundo against lymphatic filariasis by targeting asparaginyl-tRNA synthetase.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05488-6

By:

Kabilan, Shanmugampillai Jeyarajaguru;
Kunjiappan, Selvaraj;
Sundar, Krishnan;
Pavadai, Parasuraman;
Sathishkumar, Nivethitha;
Velayuthaperumal, Haritha

Publication type:

Article

Mutational analysis of catalytic site domain of CCHFV L RNA segment.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05487-7

By:

Kaushal, Neha;
Baranwal, Manoj

Publication type:

Article

A comparable DFT study on reaction of CHCl•− with O3 and S2O.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05483-x

By:

Fupeng, Zhang;
Junxi, Liang;
Bomiao, Qi;
Mengmeng, Lu;
Shaofeng, Pang;
Yanbin, Wang;
Qiong, Su

Publication type:

Article

Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05472-0

By:

Deogratias, Geradius;
Al-Qurashi, Ohoud S.;
Wazzan, Nuha

Publication type:

Article

Computational evaluation of transport parameters and logic circuit designing of L-Lysine amino acid stringed to Au, Ag, Cu, Pt, and Pd electrodes.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05471-1

By:

Sikri, Gaurav;
Sawhney, Ravinder Singh

Publication type:

Article

Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05468-w

By:

de Souza Farias, Sergio Antônio;
da Costa, Kauê Santana;
Martins, João B. L.

Publication type:

Article

Monitoring of COS, SO2, H2S, and CS2 gases by Al24P24 nanoclusters: a DFT inspection.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 4, p. 1, doi. 10.1007/s00894-023-05467-x

By:

Wang, Aide;
Cui, Jinde;
Zhang, Linhan;
Liang, Lili;
Cao, Yuncan;
Liu, Qingrun

Publication type:

Article