Works matching DE "MOLECULAR models"

Results: 2639

Evaluation of physico-chemical characteristics of gamma-irradiated poly (vinyl alcohol) film using spectroscopic analysis and molecular modeling computations.

Published in:

Journal of Materials Science: Materials in Electronics, 2025, v. 36, n. 23, p. 1, doi. 10.1007/s10854-025-15452-0

By:

Zaki, M. F.;
Rashad, A. M.;
Elshaer, Y. H.;
El-Kareem, Mamoun S. M. Abd;
Abdallah, Asmaa S.;
Elkalashy, Sh. I.

Publication type:

Article

Spectral and Thermal Analysis of the Morse Potential within the Dunkl Formalism: Analytical Approximations and Applications.

Published in:

Few-Body Systems, 2025, v. 66, n. 3, p. 1, doi. 10.1007/s00601-025-01999-5

By:

Hamil, B.;
Lütfüoğlu, B. C.;
Ikot, A. N.;
Okorie, U. S.

Publication type:

Article

Quantum drug discovery: a hybrid quantum graph neural network–variational quantum eigensolver framework for serine neutralization.

Published in:

European Physical Journal D (EPJ D), 2025, v. 79, n. 7, p. 1, doi. 10.1140/epjd/s10053-025-01024-8

By:

Villalba-Díez, Javier

Publication type:

Article

Optimizing drug design by merging generative AI with a physics-based active learning framework.

Published in:

Communications Chemistry, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42004-025-01635-7

By:

Filella-Merce, Isaac;
Molina, Alexis;
Díaz, Lucía;
Orzechowski, Marek;
Berchiche, Yamina A.;
Zhu, Yang Ming;
Vilalta-Mor, Júlia;
Malo, Laura;
Yekkirala, Ajay S.;
Ray, Soumya;
Guallar, Victor

Publication type:

Article

Rebuttal letter of the "comment on "contrastive pre-training and 3D convolution neural network for RNA and small molecule binding affinity prediction" by Sun and Gao" Open Access.

Published in:

2025

By:

Sun, Saisai

Publication type:

Letter to the Editor

Molecular modeling approaches in formulations of sunscreen nanoemulsion with active ingredients asiaticoside from Centella asiatica (L) urban fraction.

Published in:

Journal of Applied Pharmaceutical Science, 2025, v. 15, n. 7, p. 235, doi. 10.7324/JAPS.2025.230722

By:

Dwiastuti, Rini;
Kinanti, Valentina Putri Embun;
Estyaningrum, Immanuela Putri Maharani;
Setiawati, Agustina;
Febriansah, Rifki;
Yuliani, Sri Hartati;
Waskitha, Stephanus Satria Wira;
Chabib, Lutfi

Publication type:

Article

VitroBert: modeling DILI by pretraining BERT on in vitro data.

Published in:

Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-01048-7

By:

Masood, Muhammad Arslan;
Nagaraja, Anamya Ajjolli;
Belaid, Katia;
Mesens, Natalie;
Ceulemans, Hugo;
Kaski, Samuel;
Herman, Dorota;
Heinonen, Markus

Publication type:

Article

Synthesis of new pyrazine-thiazole analogs: Molecular modeling, anticancer activity, and pharmacokinetic properties.

Published in:

Arabian Journal of Chemistry, 2025, v. 18, n. 3, p. 1, doi. 10.25259/AJC_300_2024

By:

Alomari, Khadra B.;
Siddiq, Hind A.;
Qurban, Jihan;
Alrefaei, Abdulmajeed F.;
Bayazeed, Abrar;
Alshammari, Nawaa Ali H.;
Katouah, Hanadi A.;
El-Metwaly, Nashwa M.

Publication type:

Article

A "seed"-based molecular networking strategy for the screening and identification of unknown glucocorticoids in cosmetics.

Published in:

Arabian Journal of Chemistry, 2025, v. 18, n. 3, p. 1, doi. 10.25259/AJC_85_2024

By:

Guo, Dong;
Liu, Yaxiong;
Liang, Jingwen;
Huang, Yayang;
Li, Yangjie;
Wu, Qunyue;
Yin, Sheng;
Fang, Jihui

Publication type:

Article

Generative artificial intelligence based models optimization towards molecule design enhancement.

Published in:

Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-01059-4

By:

Khater, Tarek;
Alkhatib, Sara Awni;
AlShehhi, Aamna;
Pitsalidis, Charalampos;
Pappa, Anna Maria;
Ngo, Son Tung;
Chan, Vincent;
Truong, Vi Khanh

Publication type:

Article

Leveraging tree-transformer VAE with fragment tokenization for high-performance large chemical model generation.

Published in:

Communications Chemistry, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42004-025-01640-w

By:

Inukai, Tensei;
Yamato, Aoi;
Akiyama, Manato;
Sakakibara, Yasubumi

Publication type:

Article

Construction and validation of a lysine beta hydroxybutyrylation related molecular model for predicting biochemical recurrence of prostate cancer.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-12314-x

By:

Zhu, Desheng;
Huang, Shiyong

Publication type:

Article

Identification of Novel Scaffolds Against GSK-3β for Targeting Alzheimer's Disease Through Molecular Modeling Techniques.

Published in:

Cellular & Molecular Neurobiology, 2025, v. 45, n. 1, p. 1, doi. 10.1007/s10571-025-01568-8

By:

Haque, Shafiul;
Mathkor, Darin M.;
Wahid, Mohd;
Suri, Harshika;
Ahmad, Faraz

Publication type:

Article

Exploring sterol transportation behavior of the Niemann-Pick C1-like 1 protein with V55L mutation: Sterol-NPC1L1 N-terminal binding energy estimation via molecular dynamics simulations.

Published in:

International Journal of Modelling & Simulation, 2025, v. 45, n. 4, p. 1181, doi. 10.1080/02286203.2023.2265543

By:

Yoon, Hye-Jin;
Lee, Yeeun;
Kim, Sun-Hong;
Kim, Eunae;
Lee, Hyung Ho;
Jang, Soonmin

Publication type:

Article

ON L(3, 2, 1) -LABELING INDEX OF A GRAPH.

Published in:

Advances & Applications in Discrete Mathematics, 2025, v. 42, n. 5, p. 481, doi. 10.17654/0974165825032

By:

Shigehalli, Vijayalaxmi S.;
Neeralakeri, Nagaveni Y.

Publication type:

Article

Identification of potential antidiabetic inhibitor from Mimosa pudica Linn. through in silico molecular modeling and DFT tools.

Published in:

Journal of Research in Pharmacy, 2025, v. 29, n. 4, p. 1468, doi. 10.12991/jrespharm.1734539

By:

PALANİCHAMY, Chandrasekar;
PARASURAMAN, Pavadai;
THEİVENDREN, Panneerselvam;
SUNDAR, Madasamy;
KRİSHNA KUMAR, Alagarsamy SANTHANA;
KUNJİAPPAN, Selvaraj

Publication type:

Article

Synthesis, molecular modeling and harnessing the antimicrobial activity of new pyrazine-thiadiazole hybrids.

Published in:

BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01587-y

By:

Abumelha, Hana M.;
Halawani, Nuha M.;
Alharbi, Abdulrahman S.;
Alsulami, Rabah N.;
Qurban, Jihan;
Alomari, Khadra B.;
Al-Bonayan, Ameena M.;
El-Metwaly, Nashwa

Publication type:

Article

Maximizing Functional Diversity of Electrolyte Additives through Modular Molecular Engineering to Stabilize Zinc Metal Anodes.

Published in:

Advanced Functional Materials, 2025, v. 35, n. 30, p. 1, doi. 10.1002/adfm.202501968

By:

Liu, Yun;
Miao, Licheng;
Shen, Hongyuan;
Wang, Zhehao;
Yao, Kaiwen;
Hu, Yuanyuan;
Sun, Jianchao;
Hou, Shifeng;
Zhao, Junwei;
Yang, Kai

Publication type:

Article

Modeling Interface-Dominated Mechanical Behavior of Nanolayered Crystalline Composites.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2014, v. 66, n. 1, p. 102, doi. 10.1007/s11837-013-0808-8

By:

Wang, Jian;
Zhou, Caizhi;
Beyerlein, Irene;
Shao, Shuai

Publication type:

Article

Predicting Melt Curves of Energetic Materials Using Molecular Models.

Published in:

Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 8, p. 1, doi. 10.1002/prep.202100363

By:

Tow, Garrett M.;
Larentzos, James P.;
Sellers, Michael S.;
Lísal, Martin;
Brennan, John K.

Publication type:

Article

A Set of Molecular Models for Alkali Nitrates in Aqueous Solution.

Published in:

Chemie Ingenieur Technik (CIT), 2022, v. 94, n. 9, p. 1351, doi. 10.1002/cite.202255180

By:

Schaefer, D.;
Kohns, M.;
Hasse, H.

Publication type:

Article

Molekulare Modellierung und Simulation in der Fluidverfahrenstechnik Molecular Modelling and Simulation in Fluid Process Engineering.

Published in:

Chemie Ingenieur Technik (CIT), 2014, v. 86, n. 7, p. 982, doi. 10.1002/cite.201400036

By:

Horsch, Martin;
Hasse, Hans

Publication type:

Article

Instrumental analysis and molecular modelling of inclusion complexes containing artesunate.

Published in:

Journal of Thermal Analysis & Calorimetry, 2020, v. 142, n. 5, p. 1951, doi. 10.1007/s10973-020-09975-3

By:

Circioban, Denisa;
Ledeti, Ionut;
Suta, Lenuta-Maria;
Vlase, Gabriela;
Ledeti, Adriana;
Vlase, Titus;
Varut, Renata;
Sbarcea, Laura;
Trandafirescu, Cristina;
Dehelean, Cristina

Publication type:

Article

Correction to: Evaluation of affinity of bioactive isolates from various coffee extracts through binding with PPAR‐γ with the use of isothermal titration calorimetry and docking simulation to prevent antidiabetic effects.

Published in:

2020

By:

Grzelczyk, Joanna;
Budryn, Grażyna;
Pérez‐Sánchez, Horacio

Publication type:

Correction Notice

Physicochemical characterization and molecular modeling study of host–guest systems of aripiprazole and functionalized cyclodextrins.

Published in:

Journal of Thermal Analysis & Calorimetry, 2020, v. 141, n. 3, p. 1027, doi. 10.1007/s10973-020-09549-3

By:

Tănase, Ionuț-Mihai;
Sbârcea, Laura;
Ledeți, Adriana;
Vlase, Gabriela;
Barvinschi, Paul;
Văruţ, Renata-Maria;
Dragomirescu, Anca;
Axente, Carmen;
Ledeți, Ionuț

Publication type:

Article

Difference in formation mechanism of inclusion complex between configuration isomers of gallate-type catechin and β-cyclodextrin.

Published in:

Journal of Thermal Analysis & Calorimetry, 2019, v. 135, n. 5, p. 2789, doi. 10.1007/s10973-018-7680-2

By:

Ikeda, Hirohito;
Ohata, Tomonori;
Yukawa, Miho;
Fujisawa, Masao;
Aki, Hatsumi

Publication type:

Article

Host-guest complexes of estragole with β-cyclodextrin: an experimental and theoretical investigation.

Published in:

Flavour & Fragrance Journal, 2017, v. 32, n. 2, p. 102, doi. 10.1002/ffj.3358

By:

Yang, Zujin;
Huang, Liyun;
Yao, Xingdong;
Ji, Hongbing

Publication type:

Article

Novel mutations of the growth hormone 1 (GH1) gene disclosed by modulation of the clinical selection criteria for individuals with short stature (Communicated by Mark H. Paalman).

Published in:

Human Mutation, 2003, v. 21, n. 4, p. 424, doi. 10.1002/humu.10168

By:

David S. Millar;
Mark D. Lewis;
Martin Horan;
Vicky Newsway;
Tammy E. Easter;
John W. Gregory;
Linda Fryklund;
Martin Norin;
Elizabeth C. Crowne;
Sally J. Davies;
Phillip Edwards;
Jeremy Kirk;
Kim Waldron;
Patricia J. Smith;
John A. Phillips;
Maurice F. Scanlon;
Michael Krawczak;
David N. Cooper;
Annie M. Procter

Publication type:

Article

Imidazole derivatives as antiparasitic agents and use of molecular modeling to investigate the structure–activity relationship.

Published in:

Parasitology Research, 2020, v. 119, n. 6, p. 1925, doi. 10.1007/s00436-020-06668-6

By:

Adeyemi, Oluyomi Stephen;
Eseola, Abiodun Omokehinde;
Plass, Winfried;
Atolani, Olubunmi;
Sugi, Tatsuki;
Han, Yongmei;
Batiha, Gaber El-saber;
Kato, Kentaro;
Awakan, Oluwakemi Josephine;
Olaolu, Tomilola Debby;
Nwonuma, Charles Obiora;
Alejolowo, Omokolade;
Owolabi, Akinyomade;
Rotimi, Damilare;
Kayode, Omowumi Titilola

Publication type:

Article

Evaluation of the backspatter generation and wound profiles of an anatomically correct skull model for molecular ballistics.

Published in:

International Journal of Legal Medicine, 2019, v. 133, n. 6, p. 1839, doi. 10.1007/s00414-019-02120-2

By:

Euteneuer, Jan;
Gosch, Annica;
Cachée, Philipp;
Courts, Cornelius

Publication type:

Article

Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics.

Published in:

Molecules, 2021, v. 26, n. 22, p. 6856, doi. 10.3390/molecules26226856

By:

Tsibranska, Sonya;
Ivanova, Anela;
Tcholakova, Slavka;
Denkov, Nikolai

Publication type:

Article

Boronic Acids as Prospective Inhibitors of Metallo-β-Lactamases: Efficient Chemical Reaction in the Enzymatic Active Site Revealed by Molecular Modeling.

Published in:

Molecules, 2021, v. 26, n. 7, p. 2026, doi. 10.3390/molecules26072026

By:

Krivitskaya, Alexandra V.;
Khrenova, Maria G.;
Goliĉnik, Marko

Publication type:

Article

Design, Synthesis, Molecular Modeling and Antitumor Evaluation of Novel Indolyl-Pyrimidine Derivatives with EGFR Inhibitory Activity.

Published in:

Molecules, 2021, v. 26, n. 7, p. 1838, doi. 10.3390/molecules26071838

By:

Ahmed, Naglaa M.;
Youns, Mahmoud M.;
Soltan, Moustafa K.;
Said, Ahmed M.;
Kupka, Teobald

Publication type:

Article

Molecular Modeling of Histamine Receptors—Recent Advances in Drug Discovery.

Published in:

Molecules, 2021, v. 26, n. 6, p. 1778, doi. 10.3390/molecules26061778

By:

Mehta, Pakhuri;
Miszta, Przemysław;
Filipek, Sławomir;
Keseru, Gyorgy M.

Publication type:

Article

Synthesis and Biological Evaluation of 2,3,4-Triaryl-1,2,4-oxadiazol-5-ones as p38 MAPK Inhibitors.

Published in:

Molecules, 2021, v. 26, n. 6, p. 1745, doi. 10.3390/molecules26061745

By:

Romeo, Roberto;
Giofrè, Salvatore V.;
Chiacchio, Maria A.;
Veltri, Lucia;
Celesti, Consuelo;
Iannazzo, Daniela;
Bertinaria, Massimo

Publication type:

Article

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling.

Published in:

Molecules, 2021, v. 26, n. 6, p. 1511, doi. 10.3390/molecules26061511

By:

Broclawik, Ewa;
Kozyra, Paweł;
Mitoraj, Mariusz;
Radoń, Mariusz;
Rejmak, Paweł;
Kupka, Teobald

Publication type:

Article

Structural Determination, Biological Function, and Molecular Modelling Studies of Sulfoaildenafil Adulterated in Herbal Dietary Supplement.

Published in:

Molecules, 2021, v. 26, n. 4, p. 949, doi. 10.3390/molecules26040949

By:

Kodchakorn, Kanchanok;
Viriyakhasem, Nawarat;
Wongwichai, Tunchanok;
Kongtawelert, Prachya;
Morikawa, Toshio

Publication type:

Article

Tentative Peptide‒Lipid Bilayer Models Elucidating Molecular Behaviors and Interactions Driving Passive Cellular Uptake of Collagen-Derived Small Peptides.

Published in:

Molecules, 2021, v. 26, n. 3, p. 710, doi. 10.3390/molecules26030710

By:

Wongrattanakamon, Pathomwat;
Yooin, Wipawadee;
Sirithunyalug, Busaban;
Nimmanpipug, Piyarat;
Jiranusornkul, Supat;
Muñoz-Torrero, Diego

Publication type:

Article

Molecular Modelling Studies on Pyrazole Derivatives for the Design of Potent Rearranged during Transfection Kinase Inhibitors.

Published in:

Molecules, 2021, v. 26, n. 3, p. 691, doi. 10.3390/molecules26030691

By:

Bhujbal, Swapnil P.;
Keretsu, Seketoulie;
Cho, Seung Joo;
Toropova, Alla P.;
Kupka, Teobald

Publication type:

Article

Identification of Tyrosinase Inhibitors and Their Structure-Activity Relationships via Evolutionary Chemical Binding Similarity and Structure-Based Methods.

Published in:

Molecules, 2021, v. 26, n. 3, p. 566, doi. 10.3390/molecules26030566

By:

Durai, Prasannavenkatesh;
Ko, Young-Joon;
Kim, Jin-Chul;
Pan, Cheol-Ho;
Park, Keunwan;
Toropova, Alla P.

Publication type:

Article

Structure Activity Relationship of Key Heterocyclic Anti-Angiogenic Leads of Promising Potential in the Fight against Cancer.

Published in:

Molecules, 2021, v. 26, n. 3, p. 553, doi. 10.3390/molecules26030553

By:

Nada, Hossam;
Elkamhawy, Ahmed;
Lee, Kyeong;
Muñoz-Torrero, Diego

Publication type:

Article

Alkaloids with Anti-Onchocercal Activity from Voacanga africana Stapf (Apocynaceae): Identification and Molecular Modeling.

Published in:

Molecules, 2021, v. 26, n. 1, p. 70, doi. 10.3390/molecules26010070

By:

Babiaka, Smith B.;
Simoben, Conrad V.;
Abuga, Kennedy O.;
Mbah, James A.;
Karpoormath, Rajshekhar;
Ongarora, Dennis;
Mugo, Hannington;
Monya, Elvis;
Cho-Ngwa, Fidelis;
Sippl, Wolfgang;
Loveridge, Edric Joel;
Ntie-Kang, Fidele;
McPhee, Derek J.

Publication type:

Article

Synthesis and Biological Evaluation of Bicalutamide Analogues for the Potential Treatment of Prostate Cancer.

Published in:

Molecules, 2021, v. 26, n. 1, p. 56, doi. 10.3390/molecules26010056

By:

Kandil, Sahar B.;
McGuigan, Christopher;
Westwell, Andrew D.;
Micale, Nicola

Publication type:

Article

Studying the Binding Modes of Novel 2-Aminopyridine Derivatives as Effective and Selective c-Met Kinase Type 1 Inhibitors Using Molecular Modeling Approaches.

Published in:

Molecules, 2021, v. 26, n. 1, p. 52, doi. 10.3390/molecules26010052

By:

Ye, Qianwen;
Fu, Chenggong;
Li, Jiazhong;
Chelli, Riccardo

Publication type:

Article

Two New Aristolochic Acid Analogues from the Roots of Aristolochia contorta with Significant Cytotoxic Activity.

Published in:

Molecules, 2021, v. 26, n. 1, p. 44, doi. 10.3390/molecules26010044

By:

Ji, Hong-Jian;
Li, Jia-Yuan;
Wu, Shi-Fei;
Wu, Wen-Yong;
Yao, Chang-Liang;
Yao, Shuai;
Zhang, Jian-Qing;
Guo, De-An

Publication type:

Article

Encapsulation of Risperidone by Methylated β-Cyclodextrins: Physicochemical and Molecular Modeling Studies.

Published in:

Molecules, 2020, v. 25, n. 23, p. 5694, doi. 10.3390/molecules25235694

By:

Sbârcea, Laura;
Tănase, Ionuț-Mihai;
Ledeți, Adriana;
Cîrcioban, Denisa;
Vlase, Gabriela;
Barvinschi, Paul;
Miclău, Marinela;
Văruţ, Renata-Maria;
Trandafirescu, Cristina;
Ledeți, Ionuț;
Feczkó, Tivadar;
Biczók, László

Publication type:

Article

Inhibitory Effect of Lithospermic Acid on the HIV-1 Nucleocapsid Protein.

Published in:

Molecules, 2020, v. 25, n. 22, p. 5434, doi. 10.3390/molecules25225434

By:

Mori, Mattia;
Ciaco, Stefano;
Mély, Yves;
Karioti, Anastasia

Publication type:

Article

Molecular Modeling, Synthesis and Biological Evaluation of N -Phenyl-4-Hydroxy-6-Methyl-2-Quinolone-3-CarboxAmides as Anticancer Agents.

Published in:

Molecules, 2020, v. 25, n. 22, p. 5348, doi. 10.3390/molecules25225348

By:

Sabbah, Dima A.;
Hasan, Shaima' E.;
Abu Khalaf, Reema;
Bardaweel, Sanaa K.;
Hajjo, Rima;
Alqaisi, Khalid M.;
Sweidan, Kamal A.;
Al-Zuheiri, Aya M.;
Bortolozzi, Roberta

Publication type:

Article

Molecular Modeling to Estimate the Diffusion Coefficients of Drugs and Other Small Molecules.

Published in:

Molecules, 2020, v. 25, n. 22, p. 5340, doi. 10.3390/molecules25225340

By:

Miyamoto, Shuichi;
Shimono, Kazumi;
Cossio, Pilar;
Cavasotto, Claudio;
Sturlese, Mattia

Publication type:

Article

Exploring Aurone Derivatives as Potential Human Pancreatic Lipase Inhibitors through Molecular Docking and Molecular Dynamics Simulations.

Published in:

Molecules, 2020, v. 25, n. 20, p. 4657, doi. 10.3390/molecules25204657

By:

Nguyen, Phuong Thuy Viet;
Huynh, Han Ai;
Truong, Dat Van;
Tran, Thanh-Dao;
Vo, Cam-Van Thi

Publication type:

Article