Works matching DE "MOLECULAR dynamics"

Results: 24

Mechanism of interaction between TTR tetramer and Aβ42 oligomers: Dependence on the Aβ42 oligomeric size and morphology.

Published in:

ChemPhysMater, 2025, v. 4, n. 2, p. 187, doi. 10.1016/j.chphma.2024.12.006

By:

Jinfei Mei;
Wenqi Gao;
Yvning Guan;
Ahmad, Sajjad;
Muhammad, Fahad Nouman;
Hongqi Ai

Publication type:

Article

Molecular Dynamics Study on the Lubrication Mechanism of the Phytic Acid/Copper Interface Under Loading Condition.

Published in:

Colloids & Interfaces, 2025, v. 9, n. 2, p. 18, doi. 10.3390/colloids9020018

By:

Guan, Min;
Xie, Dong;
Wang, Xiaoting;
Jing, Fengjuan;
Wen, Feng;
Leng, Yongxiang

Publication type:

Article

Molecular mapping and functional validation of GLP-1R cholesterol binding sites in pancreatic beta cells.

Published in:

eLife, 2025, p. 1, doi. 10.7554/eLife.101011

By:

Oqua, Affiong Ika;
Kin Chao;
El Eid, Liliane;
Casteller, Lisa;
Baxter, Billy P.;
Miguéns-Gómez, Alba;
Barg, Sebastian;
Jones, Ben;
Bernardino de la Serna, Jorge;
Rouse, Sarah L.;
Tomas, Alejandra

Publication type:

Article

In Silico Design and Characterization of a Multiepitope Vaccine Candidate Against Brucella canis Using a Reverse Vaccinology Approach.

Published in:

Journal of Immunology Research, 2025, v. 2025, p. 1, doi. 10.1155/jimr/6348238

By:

Arriagada, Vicente;
Osorio, Alberto;
Carrera-Naipil, Crisleri;
Villacis-Aguirre, Carlos A.;
Escobar, Cristian;
Morales, Nicolás;
Villa, Danthe;
Mardones, Lien;
Pérez, Dafne;
Jara, Macarena;
Molina, Raúl E.;
Ferrari, Ítalo;
Azocar, Sebastián;
Gómez, Leonardo A.;
Oñate, Ángel A.;
Xu, Baohui

Publication type:

Article

Selective Synthesis of Functionalized 3(2H)‐Furanones via Tandem Michael Addition/Rearrangement/Cyclization Reaction of Aliphatic Alkynones: A Combined Experimental and Theoretical Study.

Published in:

European Journal of Organic Chemistry, 2024, v. 27, n. 17, p. 1, doi. 10.1002/ejoc.202400133

By:

Karnakova, Sofia O.;
Kuzmin, Anton V.;
Ushakov, Igor' A.;
Shabalin, Dmitrii A.

Publication type:

Article

A chronopharmacological comparison of ciprofol and propofol: focus on sedation and side effects.

Published in:

Frontiers in Molecular Neuroscience, 2025, p. 1, doi. 10.3389/fnmol.2025.1567453

By:

Li, Xuehan;
Yang, Xinqing;
Chen, Chen;
Yu, Ziqing;
Wang, Houping;
Liu, Ruixue;
He, Jianrong;
Shu, Bin;
Duan, Guangyou;
Zhang, Erquan;
Ju, Dapeng;
Huang, He

Publication type:

Article

不同成熟度页岩干酪根中 CO<sub>2</sub> 吸附与孔隙变形的耦合机理.

Published in:

Journal of South China Normal University (Natural Science Edition) / Huanan Shifan Daxue Xuebao (Ziran Kexue Ban), 2025, v. 57, n. 1, p. 70, doi. 10.6054/j.jscnun.2025008

By:

黄亮;
田宝华;
徐侦耀;
陈秋桔;
冯鑫霓;
朱海燕;
杨琴;
张润峰;
王博文

Publication type:

Article

Design, synthesis, and pharmacological evaluation of heteroaryl thiol-linked kojic acid derivatives as a novel class of acetylcholinesterase inhibitors for Alzheimer's disease therapy.

Published in:

3 Biotech, 2025, v. 15, n. 5, p. 1, doi. 10.1007/s13205-025-04295-5

By:

Singh, Madan;
Karthikeyan, Chandrabose;
Waiker, Digambar Kumar;
Tiwari, Akhilesh;
Shrivastava, Sushant K.;
Sousa, Sérgio F.;
Kiriwan, Duangnapa;
Martins, Fábio G.;
Moorthy, Narayana Subbiah Hari Narayana

Publication type:

Article

Mechanism Study of Cu(II)/Cd(II)/Ni(II) Ions Adsorption by Montmorillonite-Based Geopolymers: Molecular Dynamics Simulation and Structural Characterization.

Published in:

Water, Air & Soil Pollution, 2025, v. 236, n. 4, p. 1, doi. 10.1007/s11270-025-07884-5

By:

Jia, Dongmei;
Zeng, Ming;
Hao, Linlin;
Cao, Jingguo

Publication type:

Article

Characterization of the Σ9(114)[110] Symmetric Tilt Grain Boundary in NiTi and Its Relationship to the Martensitic Transformation: Characterization of the Σ9(114)[110] Symmetric Tilt Grain Boundary in NiTi and Its Relationship to the Martensitic Transformation: Plummer, Mendelev, Benafan, and Lawson

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2025, v. 77, n. 5, p. 2844, doi. 10.1007/s11837-025-07141-4

By:

Plummer, Gabriel;
Mendelev, Mikhail I.;
Benafan, Othmane;
Lawson, John W.

Publication type:

Article

Deciphering the sequence-dependent unfolding pathways of an RNA pseudoknot with steered molecular dynamics.

Published in:

Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00598-0

By:

Pandit, Akansha;
Srivastava, Shubham;
Kumar, Neeraj;
Sawant, Devesh M.

Publication type:

Article

Discovery of novel HBV core protein inhibitors by high throughput virtual screening.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-97242-6

By:

Sanchitra, Jahanvi;
Debnath, Abhijit;
Singh, Anil kumar;
Jha, Abhimanyu Kumar;
Singh, Rajesh Kumar

Publication type:

Article

Molecular dynamics reveal potential effects of novel VHL variants on VHL-Elongin C binding in ccRCC patients from Eastern India.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-95875-1

By:

Chatterjee, Srilagna;
Paul, Nirvika;
Das, Anwesha;
Bank, Sarbashri;
Bankura, Biswabandhu;
Yadav, Ravi Prakash;
Sarkar, Kunal;
Saha, Soumen;
Malakar, Subhajit;
Choudhury, Sunirmal;
Ghosh, Sudakshina;
Das, Madhusudan

Publication type:

Article

Evaluating the Drug Delivery Capacity of 3D Coordination Polymer for Anticancer Drugs.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 8, p. 1, doi. 10.1002/asia.202401475

By:

Saqlain, Madiha;
Muhammad Zohaib, Hafiz;
Ahmad Khan, Maroof;
Qamar, Samina;
Masood, Sara;
Lauqman, Muhammad;
Ilyas, Mubashar;
Irfan, Muhammad;
Li, Hui

Publication type:

Article

Antibacterial mechanism of hydrophobic deep eutectic solvents-in-water nanoemulsion: experimental and molecular dynamic simulation studies.

Published in:

Journal of Food Measurement & Characterization, 2025, v. 19, n. 5, p. 3429, doi. 10.1007/s11694-025-03192-y

By:

Li, Benyang;
Shi, Meng;
Qin, Si;
Zeng, Chaoxi

Publication type:

Article

Enhanced mechanical and interfacial features of graphene-woven fabric/polyethylene nanocomposites: molecular dynamics study.

Published in:

Applied Physics A: Materials Science & Processing, 2025, v. 131, n. 4, p. 1, doi. 10.1007/s00339-025-08420-2

By:

Mousavi, Neda;
Davoodi, Jamal

Publication type:

Article

Molecular dynamics study on the atomic configuration evolution and suppression of shear bands for Zr-based metallic glass during cutting processing.

Published in:

Applied Physics A: Materials Science & Processing, 2025, v. 131, n. 4, p. 1, doi. 10.1007/s00339-025-08429-7

By:

Liu, Yin;
Li, Cuiping;
Pan, Fei;
Sun, Xingwei;
Dong, Haosheng;
Zhang, Weifeng;
Zhao, Hongxun;
Mu, Shibo;
Luo, Zhenshan;
Yuan, Zewei

Publication type:

Article

Atomic-scale study on the deformation mechanism of nanofabrication in nickel-based single-crystal superalloys embedded with NbC particles.

Published in:

Applied Physics A: Materials Science & Processing, 2025, v. 131, n. 4, p. 1, doi. 10.1007/s00339-025-08404-2

By:

Song, Bo;
Shi, Wentao;
Lu, Qiang;
Zheng, Min;
Chen, Weihua;
Zhu, Zongxiao

Publication type:

Article

A molecular dynamics simulation-based laser melting behavior analysis for Ti–Al binary alloy.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2023, v. 37, n. 20, p. 1, doi. 10.1142/S0217979223501965

By:

Wang, Lei;
Chen, Yaru;
Xia, Xuhui;
Zhang, Zelin;
Wang, Tong;
Zhang, Huan

Publication type:

Article

Design of nanobody targeting SARS-CoV-2 spike glycoprotein using CDR-grafting assisted by molecular simulation and machine learning.

Published in:

PLoS Computational Biology, 2025, v. 21, n. 4, p. 1, doi. 10.1371/journal.pcbi.1012921

By:

Ferraz, Matheus VF;
Adan, W Camilla S;
Lima, Tayná E;
Santos, Adriele JC;
Paula, Sérgio O de;
Dhalia, Rafael;
Wallau, Gabriel L;
Wade, Rebecca C;
Viana, Isabelle FT;
Lins, Roberto D

Publication type:

Article

mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data.

Published in:

PLoS Computational Biology, 2025, v. 21, n. 4, p. 1, doi. 10.1371/journal.pcbi.1012837

By:

Pérez-Hernández, Guillermo;
Hildebrand, Peter W.

Publication type:

Article

Stability convergence in natural antibodies with ultra-long hypervariable loops.

Published in:

Communications Biology, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42003-025-08036-5

By:

Passon, Marcel;
Zalar, Matja;
Nehls, Thomas;
De Smedt, Stefaan;
Lermyte, Frederik;
Mehdipour, Ahmad Reza;
Svilenov, Hristo L.

Publication type:

Article

Serum soluble Fas ligand is a severity and mortality prognostic marker for COVID-19 patients.

Published in:

Frontiers in Immunology, 2022, v. 13, p. 01, doi. 10.3389/fimmu.2022.947401

By:

Saleki, Kiarash;
Shirzad, Moein;
Javanian, Mostafa;
Mohammadkhani, Sheyda;
Alijani, Mohammad Hossein;
Miri, Niloufarsadat;
Oladnabi, Morteza;
Azadmehr, Abbas

Publication type:

Article

A Reverse Vaccinology and Immunoinformatic Approach for the Designing of a Novel mRNA Vaccine Against Stomach Cancer Targeting the Potent Pathogenic Proteins of Helicobacter pylori.

Published in:

Bioinformatics & Biology Insights, 2025, p. 1, doi. 10.1177/11779322251331104

By:

Barua, Abanti;
Masum, Md. Habib Ullah;
Mahdeen, Ahmad Abdullah

Publication type:

Article