Works matching DE "MOLECULAR dynamics"

Results: 5000

Salophen‐Type ONNO Donor Schiff Base and Its Mn(II), Fe(II), Ni(II), and Cu(II) Complexes: Synthesis, Characterization, Cytotoxic Activity, Quantum Chemical Calculation, and Molecular Modeling Investigation.

Published in:

Applied Organometallic Chemistry, 2025, v. 39, n. 7, p. 1, doi. 10.1002/aoc.70271

By:

Sogukomerogullari, Hatice Gamze;
Dede, Bülent;
Erbay, Bahar;
Sahin, Dicle;
Alhag, Sadeq K.;
Akkoc, Senem

Publication type:

Article

Imidazol‐2‐Ylidene‐Silver(I) Complexes Bearing 4‐Acetylphenyl Side Arm: Design, Synthesis, Characterization, Crystal Structure, and Inhibitory Properties Against Some Metabolic Enzymes.

Published in:

Applied Organometallic Chemistry, 2025, v. 39, n. 7, p. 1, doi. 10.1002/aoc.70258

By:

Demirci, Özlem;
Demir, Yeliz;
Gök, Yetkin;
Yakalı, Gül;
Taskin‐Tok, Tugba;
Muhammed, Muhammed Tilahun;
Aktaş, Aydın;
Aygün, Muhittin;
Gülçin, İlhami

Publication type:

Article

Synthesis of Pyrazole Amide‐Functionalized Silica for Efficient Methyl Orange Adsorption: A Combined Experimental and Theoretical Study.

Published in:

Applied Organometallic Chemistry, 2025, v. 39, n. 7, p. 1, doi. 10.1002/aoc.70254

By:

El Foulani, Abdellah‐Anouar;
Tarhouchi, Sanae;
Chafi, Mohammed;
Saddik, Rafik;
Alzahrani, Abdullah Yahya Abdullah;
Lgaz, Hassane;
Tighadouini, Said

Publication type:

Article

Theoretical Calculations in Separation Science for Analytical Chemistry: Applications and Insights.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 12, p. 1, doi. 10.1002/asia.202500006

By:

Wang, Dongdong;
Xiong, Yuting;
Sheng, Qianying;
Huang, Yi;
Qing, Guangyan

Publication type:

Article

Prognostic Value of the TLM3 Biomarker Panel for Early Fibrosis Development in MASLD Within the General Population.

Published in:

Liver International, 2025, v. 45, n. 7, p. 1, doi. 10.1111/liv.70169

By:

van Son, Koen C.;
de Jong, Jelle C. B. C.;
Özsezen, Serdar;
Caspers, Martien P. M.;
Augustijn, Quinten J. J.;
Snabel, Jessica;
Galenkamp, Henrike;
Hamer, Henrike M.;
van Dijk, Anne‐Marieke;
van Koppen, Arianne;
Mak, Anne Linde;
van den Born, Bert‐Jan;
Nieuwdorp, Max;
Drenth, Joost P. H.;
Gluud, Lise Lotte;
Tushuizen, Maarten E.;
Hanemaaijer, Roeland;
Verschuren, Lars;
Holleboom, Adriaan G.

Publication type:

Article

Enhanced Polysulfide Regulation in Rechargeable Li–S Batteries with ZnS as Electrocatalyst: Experimental Validation and Interfacial Insights from Simulations.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 36, p. 1, doi. 10.1002/chem.202501030

By:

Reddy, Naveen S;
Bakli, Chirodeep;
Arya, Vinay;
Ghosh, Debasis

Publication type:

Article

First-Principles Calculations for the H Adsorption of Monolayer MoTe 2 for Hydrogen Evolution Reaction.

Published in:

Inorganics, 2025, v. 13, n. 6, p. 197, doi. 10.3390/inorganics13060197

By:

Gao, Xujing;
Meng, Jianling

Publication type:

Article

(Alkyl-ω-ol)triphenyltin(IV)-Loaded Mesoporous Silica as Biocompatible Potential Neuroprotectors: Evaluation of Inhibitory Activity Against Enzymes Associated with the Pathophysiology of Alzheimer's Disease.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 12, p. 914, doi. 10.3390/nano15120914

By:

Milisavljević, Kristina;
Milanović, Žiko;
Matić, Jovana;
Antonijević, Marko;
Simić, Vladimir;
Milošević, Miljan;
Kosanić, Marijana;
Kaluđerović, Goran N.

Publication type:

Article

Comparative Study of Water Flow in Nanopores with Different Quartz (10 1 ¯ 0) Surfaces via Molecular Dynamics Simulations.

Published in:

Nanomaterials (2079-4991), 2025, v. 15, n. 12, p. 896, doi. 10.3390/nano15120896

By:

Zhou, Peng;
Bao, Junyao;
Zhan, Shiyuan;
Wang, Xingjian;
Li, Shaopeng;
Lan, Baofeng;
Liu, Zhanbo

Publication type:

Article

Ginsenosides as Potential Natural Ligands of SLC3A2: Computational Insights in Cancer.

Published in:

Life (2075-1729), 2025, v. 15, n. 6, p. 907, doi. 10.3390/life15060907

By:

Lu, Jing

Publication type:

Article

Atomistic-Level Insights into MgO and Na 2 O Modifications of Molten Aluminosilicate Slag: A Molecular Dynamics Research on Structural Evolution and Properties.

Published in:

Metals (2075-4701), 2025, v. 15, n. 6, p. 656, doi. 10.3390/met15060656

By:

Jiang, Chunhe;
Liu, Bo;
Zhang, Jianliang;
Li, Kejiang

Publication type:

Article

Data Science in Order and Disorder of High-Entropy Materials.

Published in:

Metals (2075-4701), 2025, v. 15, n. 6, p. 632, doi. 10.3390/met15060632

By:

Wang, Jiasheng;
Jiang, Jianzhong;
Liaw, Peter K.;
Geng, Guihong;
Zhang, Yong

Publication type:

Article

Experimental Investigation and Molecular Dynamics Modeling of the Effects of K 2 O on the Structure and Viscosity of SiO 2 -CaO-Al 2 O 3 -MgO-K 2 O Slags at High Temperatures.

Published in:

Metals (2075-4701), 2025, v. 15, n. 6, p. 590, doi. 10.3390/met15060590

By:

Yang, Fan;
Xue, Qingguo;
Zuo, Haibin;
Liu, Yu;
Wang, Jingsong

Publication type:

Article

Exploring the Catalytic Mechanisms of a Newly Identified Salt-Activated Alginate Lyase from Pseudoalteromonas carrageenovora ASY5.

Published in:

Marine Drugs, 2025, v. 23, n. 6, p. 254, doi. 10.3390/md23060254

By:

Zhuang, Xiaoyan;
Jiao, Chao;
Guo, Zewang;
Xiao, Qiong;
Chen, Jun;
Chen, Fuquan;
Yang, Qiuming;
Ru, Yi;
Weng, Huifen;
Wang, Siyuan;
Xiao, Anfeng;
Zhang, Yonghui

Publication type:

Article

The Alkaloid Caulerpin Exhibits Potent and Selective Anti-Inflammatory Activity Through Interaction with the Glucocorticoid Receptor.

Published in:

Marine Drugs, 2025, v. 23, n. 6, p. 232, doi. 10.3390/md23060232

By:

dos Santos, Jônatas Sousa Pires;
Silva, Dahara Keyse Carvalho;
da Silva Oliveira, Vanessa;
Junior, Sergio Santos Silva;
dos Santos Rodrigues, Edivaldo;
de Souza, Claudia Valeria Campos;
Martinez, Sabrina Teixeira;
Santos-Filho, Osvaldo Andrade;
Meira, Cássio Santana;
Soares, Milena Botelho Pereira

Publication type:

Article

Differential analysis of gas generation between gas to liquid and mineral oil under electric-thermal combined fault based on molecular dynamics.

Published in:

Electrical Engineering, 2025, v. 107, n. 6, p. 7457, doi. 10.1007/s00202-024-02846-2

By:

Li, Xiaohan;
Chen, Beibei;
Ma, Yanjun;
Liu, Jinfeng;
Yang, Minkun

Publication type:

Article

Computational Study on the Separation of Pentane Isomers in Functionalized UiO-66 Metal-Organic Frameworks.

Published in:

Separations (2297-8739), 2025, v. 12, n. 6, p. 152, doi. 10.3390/separations12060152

By:

Pérez-Chávez, Néstor Ariel;
Rafti, Matias;
Albesa, Alberto Gustavo

Publication type:

Article

Insights into the Adsorptive Separation of Ethylene/Ethane in LTA-Type Zeolites.

Published in:

Separations (2297-8739), 2025, v. 12, n. 6, p. 146, doi. 10.3390/separations12060146

By:

Zhao, Xiaohui;
Zhou, Shixue;
Elsayed, Magdy Abdelghany;
Chen, Zhongyuan;
Jiang, Chunhui;
Hu, Yongli;
Manggada, Gumawa Windu

Publication type:

Article

Rapid Two-Step Isolation of Kaempferol from the Hosta plantaginea Flower and Its Anti-Inflammatory Mechanism: Evidence from Network Pharmacology, Molecular Docking, Molecular Dynamics Simulation, and Experimental Validation.

Published in:

Separations (2297-8739), 2025, v. 12, n. 6, p. 138, doi. 10.3390/separations12060138

By:

Yang, Yating;
Xia, Bowei;
Ouyang, Huan;
Guo, Junyu;
Hu, Qingya;
Yang, Li;
He, Junwei

Publication type:

Article

Molecular Level Understanding of Amine Structural Variations on Diaminodiphenyl Sulfone to Thermomechanical Characteristics in Bifunctional Epoxy Resin: Molecular Dynamics Simulation Approach.

Published in:

Polymers (20734360), 2025, v. 17, n. 12, p. 1694, doi. 10.3390/polym17121694

By:

Jeong, Hei Je;
Kwon, Sung Hyun;
Lim, Jihoon;
Kwon, Woong;
Park, Gun Hwan;
Lee, Eunhye;
Won, Jong Sung;
Lee, Man Young;
Jeong, Euigyung;
Lee, Seung Geol

Publication type:

Article

Molecular Dynamics Simulation of Plasticizing Effect of Mixed Dioctyl Phthalate and Isosorbide Diheptanoate on Polyvinyl Chloride Material.

Published in:

Polymers (20734360), 2025, v. 17, n. 12, p. 1655, doi. 10.3390/polym17121655

By:

Lei, Qin;
Yi, Xijian;
Yu, Wenxi;
Cheng, Juan;
Ou, Siyu;
Xue, Qiong;
Jiang, Haiyun

Publication type:

Article

3D-QSAR Design of New Bcr-Abl Inhibitors Based on Purine Scaffold and Cytotoxicity Studies on CML Cell Lines Sensitive and Resistant to Imatinib.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 925, doi. 10.3390/ph18060925

By:

Cabezas, David;
Delgado, Thalía;
Sepúlveda, Guisselle;
Krňávková, Petra;
Vojáčková, Veronika;
Kryštof, Vladimír;
Strnad, Miroslav;
Silva, Nicolás Ignacio;
Echeverría, Javier;
Espinosa-Bustos, Christian;
Mellado, Guido;
Luo, Jiao;
Mella, Jaime;
Salas, Cristian O.

Publication type:

Article

Prognostic Modeling of Deleterious IDUA Mutations L238Q and P385R in Hurler Syndrome Through Molecular Dynamics Simulations.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 922, doi. 10.3390/ph18060922

By:

Priya Nanda Kumar, Madhana;
Dharsini Selvamani, Esakki;
Pai Panemangalore, Archana;
Kumar Nanda Kumar, Sidharth;
Vasudevan, Vasundra;
Ramasamy, Magesh

Publication type:

Article

Exploring Brazilian Green Propolis Phytochemicals in the Search for Potential Inhibitors of B-Raf 600 E Enzyme: A Theoretical Approach.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 902, doi. 10.3390/ph18060902

By:

de Souza, Garcia Ferreira;
Santana, Airis Farias;
Antunes, Fernanda Sanches Kuhl;
Cogo, Ramon Martins;
Pereira, Matheus Dornellas;
Rando, Daniela Gonçales Galasse;
Gonçalves, Carolina Passarelli

Publication type:

Article

Multi-Omics and Experimental Validation Reveal Anti-HCC Mechanisms of Tibetan Liuwei Muxiang Pill and Quercetin.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 900, doi. 10.3390/ph18060900

By:

Chen, Wei;
Li, Yanzhen;
Zhang, Chuting;
Zhou, Hang;
Ma, Jun;
Vaishnani, Deep K.;
Zeng, Bingchi;
Yu, Jinglu;
Mao, Huchao;
Zheng, Jianjian

Publication type:

Article

Harnessing the Therapeutic Potential of Pomegranate Peel-Derived Bioactive Compounds in Pancreatic Cancer: A Computational Approach.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 896, doi. 10.3390/ph18060896

By:

Majhi, Rita;
Kurmi, Sagar;
Tayara, Hilal;
Chong, Kil To

Publication type:

Article

Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 888, doi. 10.3390/ph18060888

By:

Costa, Norberto S.;
Lima, Lúcio R.;
Cruz, Jorddy N.;
Santos, Igor V. F.;
Silva, Rai C.;
Maciel, Alexandre A.;
Barros, Elcimar S.;
Andrade, Maracy L. D. S.;
Ramos, Ryan S.;
Kimani, Njogu M.;
Aragón-Muriel, Alberto;
Álvarez-Caballero, Juan M.;
Campos, Joaquín M.;
Santos, Cleydson B. R.

Publication type:

Article

In Silico Investigation of TATA-Binding Protein as a Therapeutic Target for Chagas Disease: Insights into FDA Drug Repositioning.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 845, doi. 10.3390/ph18060845

By:

Gaona-López, Carlos;
Méndez-Álvarez, Domingo;
Gonzalez-Gonzalez, Alonzo;
Avalos-Navarro, Guadalupe;
Paz-González, Alma D.;
Moreno-Rodríguez, Adriana;
Nogueda-Torres, Benjamín;
Rivera, Gildardo

Publication type:

Article

Identification of HMOX-1-Targeting Natural Compounds in Camellia nitidissima Chi for NSCLC Therapy: Integrating Bioassay and In Silico Screening Approaches.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 824, doi. 10.3390/ph18060824

By:

Zhang, Lingqiu;
Zhang, Fan;
Liang, Haimei;
Qin, Xiangling;
Liang, Chunmei;
Zhong, Manlu;
Mo, Yuemi;
Xie, Jinling;
Hou, Xiaotao;
Deng, Jiagang;
Hao, Erwei;
Du, Zhengcai

Publication type:

Article

Molecular Mechanisms of Panax japonicus var. major Against Gastric Cancer: Metabolite Analysis, Signaling Pathways, and Protein Targets.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 823, doi. 10.3390/ph18060823

By:

Huang, Chao;
Li, Ge;
Yan, Xiuxiang;
Disayathanoowat, Terd;
Inta, Angkhana;
Gao, Lu;
Yang, Lixin

Publication type:

Article

Unveiling Palmitoyl Thymidine Derivatives as Antimicrobial/Antiviral Inhibitors: Synthesis, Molecular Docking, Dynamic Simulations, ADMET, and Assessment of Protein–Ligand Interactions.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 806, doi. 10.3390/ph18060806

By:

Kawsar, Sarkar M. A.;
Al-mijalli, Samiah Hamad;
Bouzid, Gassoumi;
Abdallah, Emad M.;
Siddiquee, Noimul H.;
Hosen, Mohammed A.;
Horchani, Mabrouk;
Ghalla, Houcine;
B. Jannet, Hichem;
Fujii, Yuki;
Ozeki, Yasuhiro

Publication type:

Article

Structure-Based Design and In-Silico Evaluation of Computationally Proposed Curcumin Derivatives as Potential Inhibitors of the Coronaviral PLpro Enzymes.

Published in:

Pharmaceuticals (14248247), 2025, v. 18, n. 6, p. 798, doi. 10.3390/ph18060798

By:

Alici, Hakan

Publication type:

Article

Integrated Electrochemical and Computational Elucidation of Nitro Blue Tetrazolium Chloride as an Efficient Leveler for Copper Microvia Superfilling.

Published in:

Micromachines, 2025, v. 16, n. 6, p. 721, doi. 10.3390/mi16060721

By:

Xing, Dong;
Wei, Xiangfu;
Ye, Jinge;
Lin, Mingsong;
Tang, Shengchang;
You, Hui

Publication type:

Article

A High Precision Survey of the Molecular Dynamics of Mammalian Clathrin-Mediated Endocytosis.

Published in:

PLoS Biology, 2011, v. 9, n. 3, p. 1, doi. 10.1371/journal.pbio.1000604

By:

Taylor, Marcus J.;
Perrais, David;
Merrifield, Christien J.

Publication type:

Article

Crystal Structure of a Yeast Aquaporin at 1.15 Å Reveals a Novel Gating Mechanism.

Published in:

2009

By:

Fischer, Gerhard;
Kosinska-Eriksson, Urszula;
Aponte-Santamaría, Camilo;
Palmgren, Madelene;
Geijer, Cecilia;
Hedfalk, Kristina;
Hohmann, Stefan;
de Groot, Bert L.;
Neutze, Richard;
Lindkvist-Petersson, Karin

Publication type:

Bibliography

The Influence of Catalysis on Mad2 Activation Dynamics.

Published in:

PLoS Biology, 2009, v. 7, n. 1, p. e1000010, doi. 10.1371/journal.pbio.1000010

By:

Simonetta, Marco;
Manzoni, Romilde;
Mosca, Roberto;
Mapelli, Marina;
Massimiliano, Lucia;
Vink, Martin;
Novak, Bela;
Musacchio, Andrea;
Ciliberto, Andrea

Publication type:

Article

Recognizing Student Misconceptions through Ed's Tools and the Biology Concept Inventory.

Published in:

PLoS Biology, 2008, v. 6, n. 1, p. e3, doi. 10.1371/journal.pbio.0060003

By:

Klymkowsky, Michael W;
Garvin-Doxas, Kathy

Publication type:

Article

Modification of a Hydrophobic Layer by a Point Mutation in Syntaxin 1A Regulates the Rate of Synaptic Vesicle Fusion.

Published in:

PLoS Biology, 2007, v. 5, n. 4, p. 0800, doi. 10.1371/journal.pbio.0050072

By:

Lagow, Robert D.;
Hong Bao;
Cohen, Evan N.;
Daniels, Richard W.;
Zuzek, Aleksej;
Williams, Wade H.;
Macleod, Gregory T.;
Sutton, R. Bryan;
Bing Zhang

Publication type:

Article

Evolution, Interactions, and Biological Networks.

Published in:

PLoS Biology, 2007, v. 5, n. 1, p. 10, doi. 10.1371/journal.pbio.0050011

By:

Weitz, Joshua S.;
Benfey, Philip N.;
Wingreen, Ned S.

Publication type:

Article

Local Sharing as a Predominant Determinant of Synaptic Matrix Molecular Dynamics.

Published in:

PLoS Biology, 2006, v. 4, n. 9, p. 1572, doi. 10.1371/journal.pbio.0040271

By:

Tsuriel, Shlomo;
Geva, Ran;
Zamorano, Pedro;
Dresbach, Thomas;
Tobias Boeckers;
Eckart D. Gundelfinger;
Craig C. Garner;
Noam E. Ziv

Publication type:

Article

Quantum Chemistry–Based Force Field for Simulations of Energetic Dinitro Compounds.

Published in:

Journal of Energetic Materials, 2005, v. 23, n. 4, p. 205, doi. 10.1080/07370650591006885

By:

Davande, Hemali;
Borodin, Oleg;
Smith, GrantD.;
Sewell, ThomasD.

Publication type:

Article

Dataset from HDX-MS Studies of IgG1 Glycoforms and Their Interactions with the FcγRIa (CD64) Receptor.

Published in:

Journal of Research of the National Institute of Standards & Technology, 2021, v. 126, p. 1, doi. 10.6028/jres.126.010

By:

Anderson, Kyle W.;
Scott, Kerry;
Karageorgos, Ioannis L.;
Gallagher, Elyssia S.;
Tayi, Venkata S.;
Butler, Michael;
Hudgens, Jeffrey W.

Publication type:

Article

Atomic Model Structure of the NIST Monoclonal Antibody (NISTmAb) Reference Material.

Published in:

Journal of Research of the National Institute of Standards & Technology, 2021, v. 126, p. 1, doi. 10.6028/jres.126.012

By:

Bergonzo, Christina;
Gallagher, D. Travis

Publication type:

Article

FEASST: Free Energy and Advanced Sampling Simulation Toolkit.

Published in:

Journal of Research of the National Institute of Standards & Technology, 2018, v. 123, p. 1, doi. 10.6028/jres.123.004

By:

Hatch, Harold W.;
Mahynski, Nathan A.;
Shen, Vincent K.

Publication type:

Article

Review of computer‐aided methods in fat crystallization studies.

Published in:

Journal of the American Oil Chemists' Society (JAOCS), 2024, v. 101, n. 11, p. 1253, doi. 10.1002/aocs.12818

By:

Qi, Ang;
Zhang, Lu

Publication type:

Article

Molecular dynamics of vegetable oil extraction and degumming: Analysis of micelles and phospholipid bilayers in different solvents.

Published in:

Journal of the American Oil Chemists' Society (JAOCS), 2024, v. 101, n. 2, p. 205, doi. 10.1002/aocs.12731

By:

Biasi, Lilian Caroline Kramer;
Rodrigues, Christianne Elisabete da Costa;
Pessoa Filho, Pedro de Alcântara

Publication type:

Article

Abstract.

Published in:: Journal of the American Oil Chemists' Society (JAOCS), 2022, v. 99, p. 4, doi. 10.1002/aocs.12654
Publication type:: Article

Green lubricants production from Nile tilapia waste and prediction of physical properties through molecular dynamics simulations.

Published in:

Journal of the American Oil Chemists' Society (JAOCS), 2022, v. 99, n. 4, p. 341, doi. 10.1002/aocs.12580

By:

Moreira, Denise Ramos;
Ferreira, Elano Nery;
Neto, João Francisco Câmara;
Bezerra, Lucas Lima;
Monteiro, Norberto de Kássio Vieira;
do Valle, Camila Peixoto;
Arruda, Tathilene Bezerra Mota Gomes;
de Lima Neto, Pedro;
Rodrigues, Jailson Silva;
Rodrigues, Francisco Eduardo Arruda;
Petzhold, César Liberato;
Maier, Martin E.;
Ricardo, Nágila Maria Pontes Silva

Publication type:

Article

Melting and Crystallization of Free Copper and Nickel Nanoclusters using Molecular Dynamics Simulations.

Published in:

International Journal of Nanoscience, 2023, v. 22, n. 1, p. 1, doi. 10.1142/S0219581X22500521

By:

Samantaray, M. P.;
Sarangi, S. S.

Publication type:

Article

Studying the Influences of Temperature to the Liquid Ejection and Nanodroplet Formation.

Published in:

International Journal of Nanoscience, 2020, v. 19, n. 6, p. N.PAG, doi. 10.1142/S0219581X21300017

By:

Nguyen, Van Quang;
Lin, Jau-Wen;
Pham, Van Dong;
Nguyen, Van Thien;
Phung, Xuan Son;
Nguyen, Quoc Tuan;
Thai, Van Trong

Publication type:

Article