Works matching DE "MOLECULAR models"

Results: 2604

Advancing forest pathology: the need for community‐driven molecular experimental model systems.

Published in:

New Phytologist, 2025, v. 247, n. 4, p. 1599, doi. 10.1111/nph.70205

By:

Oostlander, Anne G.;
Fleißner, André;
Slippers, Bernard

Publication type:

Article

High-accuracy physical property prediction for pure organics via molecular representation learning: bridging data to discovery.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01720-4

By:

Ou, Qi;
Wang, Hongshuai;
Zhuang, Minyang;
Chen, Shangqian;
Liu, Lele;
Wang, Ning;
Gao, Zhifeng

Publication type:

Article

A Novel PLCζ Mutation Linked to Male Factor Infertility Induces a Gain-of-Function Effect on Ca 2+ Oscillations in Eggs.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 13, p. 6241, doi. 10.3390/ijms26136241

By:

Saleh, Alaaeldin;
Huang, Zizhen;
Al Shaikh, Maryam;
Jurkowski, Tomasz P.;
Islam, Zeyaul;
Swann, Karl;
Nomikos, Michail

Publication type:

Article

Molecular modelling approaches can reveal the Molecular interactions established between antimalarial targets of hemozoin pathway and the organic phytochemicals of Artocarpus species.

Published in:

Natural Product Research, 2025, v. 39, n. 14, p. 3957, doi. 10.1080/14786419.2024.2324468

By:

Chaurasia, Surabhi;
Pandey, Anima

Publication type:

Article

Design of Intrinsically Stable Hole‐Selective Self‐Assembled Monolayers by Introducing Fused‐Ring Intramolecular Donor–Acceptor Interactions.

Published in:

Angewandte Chemie, 2025, v. 137, n. 28, p. 1, doi. 10.1002/ange.202507273

By:

Jiang, Wenlin;
Fan, Baobing;
Kong, Lingchen;
Yao, Ze‐Fan;
Shang, Wansong;
Wong, Chun‐To;
Lin, Francis R.;
Jen, Alex K.‐Y.

Publication type:

Article

ColBuilder: flexible structure generation of crosslinked collagen fibrils Open Access.

Published in:

Bioinformatics, 2025, v. 41, n. 6, p. 1, doi. 10.1093/bioinformatics/btaf278

By:

Monego, Debora;
Brosz, Matthias;
Buck, Johanna;
Viliuga, Vsevolod;
Greicius, Paulius;
Jung, Jaewoon;
Stuehn, Torsten;
Schmies, Matthias;
Sugita, Yuji;
Gräter, Frauke

Publication type:

Article

Synthesis, characterization and Theoretical study of some 2-Oxopyridine Carbonitrile derivatives that contain tetrazole ring and evaluation of their Biological activity.

Published in:

University of Thi-Qar Journal of Science, 2023, v. 10, n. 2, p. 235, doi. 10.32792/utq/utjsci/v10i2.1145

By:

Mekky, Athraa Hameed;
Dalal, Meinaa Jaber;
Sager, Athra G.;
Alkhudhur Salman, Noor Abd;
Abd Ali, Abbas Talib;
Jayapal, M. R.

Publication type:

Article

Unravelling the human taste receptor interactome: machine learning and molecular modelling insights into protein-protein interactions.

Published in:

NPJ Science of Food, 2025, v. 9, n. 1, p. 1, doi. 10.1038/s41538-025-00478-9

By:

Zaverdas, Harry;
Stojceski, Filip;
Romero-Zaliz, Rocío;
Androutsos, Lampros;
Makrygiannis, Pantelis;
Pallante, Lorenzo;
Martos, Vanessa;
Grasso, Gianvito;
Deriu, Marco A.;
Theofilatos, Konstantinos;
Mavroudi, Seferina

Publication type:

Article

Polymorphism and Mixing Phase Behavior in Ternary Mixture Systems of SOS–SSO–OSO: Formation of Molecular Compound Crystals.

Published in:

Journal of the American Oil Chemists' Society (JAOCS), 2018, v. 95, n. 4, p. 447, doi. 10.1002/aocs.12054

By:

Watanabe, Shimpei;
Yoshikawa, Shinichi;
Arishima, Toshiharu;
Sato, Kiyotaka

Publication type:

Article

Molecular Material Modeling of Cement Paste Composite in Shock Loading.

Published in:

ACI Materials Journal, 2020, v. 117, n. 6, p. 89, doi. 10.14359/51728145

By:

Espinosa, Ingrid M. Padilla;
Murillo, John S. Rivas;
Mohan, Ram V.

Publication type:

Article

SELF-ASSEMBLY ARCHITECTURES OF NEW DNA-BASED STRUCTURES IN AIR AND IN LIQUIDS ANALYZED BY ATOMIC FORCE MICROSCOPY.

Published in:

International Journal of Nanoscience, 2012, v. 11, n. 4, p. -1, doi. 10.1142/S0219581X12400170

By:

IAZYKOV, M.;
SICARD, D.;
CHEVOLOT, Y.;
SOUTEYRAND, E.;
PHANER-GOUTORBE, M.;
SKRYSHEVSKY, V. A.;
POURCEAU, G.;
VASSEUR, J. J.;
MORVAN, F.

Publication type:

Article

Erratum to: Modeling the Residual Strength of a Fibrous Composite Using the Residual Daniels Function.

Published in:

2016

By:

Paramonov, Yu.;
Cimanis, V.;
Varickis, S.;
Kleinhofs, M.

Publication type:

Erratum

Combination of capillary electrophoresis and molecular modeling to study the enantiomer affinity pattern between β‐blockers and anionic cyclodextrin derivatives in a methanolic and water background electrolyte.

Published in:

Journal of Separation Science, 2019, v. 42, n. 5, p. 1077, doi. 10.1002/jssc.201800884

By:

Guo, Jialiang;
Wang, Jincai;
Lin, Hang;
Feng, Ying;
Shen, Huanqi;
Huang, Ruoshi;
Liu, Lian;
Zhao, Zhixiong

Publication type:

Article

Fluorene-Based Asymmetric Bipolar Universal Hosts for White Organic Light Emitting Devices.

Published in:

Advanced Functional Materials, 2013, v. 23, n. 24, p. 3096, doi. 10.1002/adfm.201202889

By:

Mondal, Ejabul;
Hung, Wen‐Yi;
Dai, Hung‐Chi;
Wong, Ken‐Tsung

Publication type:

Article

On Cellular Automata rules of molecular arrays.

Published in:

Natural Computing, 2012, v. 11, n. 2, p. 311, doi. 10.1007/s11047-012-9314-0

By:

Sahu, Satyajit;
Oono, Hiroshi;
Ghosh, Subrata;
Bandyopadhyay, Anirban;
Fujita, Daisuke;
Peper, Ferdinand;
Isokawa, Teijiro;
Pati, Ranjit

Publication type:

Article

The effect of malformed tiles on tile assemblies within the kinetic tile assembly model.

Published in:

Natural Computing, 2011, v. 10, n. 1, p. 357, doi. 10.1007/s11047-010-9234-9

By:

Ya Meng;
Kashyap, Navin

Publication type:

Article

Role of electrostatics in the thermal stability of ubiquitin.

Published in:

Journal of Thermal Analysis & Calorimetry, 2006, v. 86, n. 2, p. 311, doi. 10.1007/s10973-005-7467-0

By:

Sciacca, M. F. M.;
Milardi, D.;
Pappalardo, M.;
La Rosa, C.;
Grasso, D. M.

Publication type:

Article

Molecular models and scientific realism.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 3, p. 467, doi. 10.1007/s10698-020-09363-7

By:

García Zerecero, Gabriela

Publication type:

Article

Understanding molecular structure requires constructive realism.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 3, p. 457, doi. 10.1007/s10698-020-09362-8

By:

Ochiai, Hirofumi

Publication type:

Article

Role of cellulose nanocrystals on hysteretic sorption and deformation of nanocomposites.

Published in:

Cellulose, 2020, v. 27, n. 12, p. 6945, doi. 10.1007/s10570-020-03247-x

By:

Chen, Mingyang;
Coasne, Benoit;
Derome, Dominique;
Carmeliet, Jan

Publication type:

Article

Identification of 7,8‐dihydroxy‐3‐phenylcoumarin as a reversible monoamine oxidase enzyme inhibitor.

Published in:

Journal of Biochemical & Molecular Toxicology, 2021, v. 35, n. 2, p. 1, doi. 10.1002/jbt.22651

By:

Musa, Musiliyu A.;
Badisa, Veera L. D.;
Aghimien, Monica O.;
Eyunni, Suresh V. K.;
Latinwo, Lekan M.

Publication type:

Article

Evaluation of in vitro inhibitory effects of some natural compounds on tyrosinase activity and molecular docking study: Antimelanogenesis potential.

Published in:

Journal of Biochemical & Molecular Toxicology, 2020, v. 34, n. 11, p. 1, doi. 10.1002/jbt.22566

By:

Taslimi, Parham

Publication type:

Article

Role of α‐tocopherol and Lactobacillus plantarum in the alleviation of mercuric chloride‐induced testicular atrophy in rat's model: Implication of molecular mechanisms.

Published in:

Journal of Biochemical & Molecular Toxicology, 2020, v. 34, n. 6, p. 1, doi. 10.1002/jbt.22481

By:

Fadda, Laila M.;
Alhusaini, Ahlam M.;
Al‐Qahtani, Qamraa H.;
Ali, Hanaa M.;
Hasan, Iman H.

Publication type:

Article

Genotoxic activity of 1,2,3‐triazolyl modified furocoumarins and 2,3‐dihydrofurocoumarins.

Published in:

Journal of Biochemical & Molecular Toxicology, 2019, v. 33, n. 11, p. N.PAG, doi. 10.1002/jbt.22396

By:

Kremis, Stepan A.;
Baev, Dmitry S.;
Lipeeva, Alla V.;
Shults, Elvira E.;
Tolstikova, Tatiana G.;
Sinitsyna, Olga I.;
Kochetov, Alexey V.;
Frolova, Tatiana S.

Publication type:

Article

NMR Investigation of Lanthanoid (III) Complexes of bbppn (H<sub>2</sub>bbppn: N,N'‐bis(2‐hydroxybenzyl)‐N,N'‐bis(2‐methylpyridyl)propylene‐1,2‐diamine).

Published in:

Helvetica Chimica Acta, 2025, v. 108, n. 4, p. 1, doi. 10.1002/hlca.202400177

By:

Matt, Annika;
Prescimone, Alessandro;
Häussinger, Daniel

Publication type:

Article

Spectral Theory for the Standard Model of Non-Relativistic QED.

Published in:

Communications in Mathematical Physics, 2008, v. 283, n. 3, p. 613, doi. 10.1007/s00220-008-0506-5

By:

Fröhlich, J.;
Griesemer, M.;
Sigal, I. M

Publication type:

Article

Cloning, molecular modeling, and docking analysis of alkali-thermostable β-mannanase from Bacillus nealsonii PN-11.

Published in:

Applied Microbiology & Biotechnology, 2015, v. 99, n. 21, p. 8917, doi. 10.1007/s00253-015-6613-2

By:

Chauhan, Prakram;
Tripathi, Satya;
Sangamwar, Abhays;
Puri, Neena;
Sharma, Prince;
Gupta, Naveen

Publication type:

Article

Increased d-allose production by the R132E mutant of ribose-5-phosphate isomerase from Clostridium thermocellum.

Published in:

Applied Microbiology & Biotechnology, 2011, v. 89, n. 6, p. 1859, doi. 10.1007/s00253-010-3026-0

By:

Soo-Jin Yeom;
Eun-Sun Seo;
Yeong-Su Kim;
Deok-Kun Oh

Publication type:

Article

Artificial enzymes, “Chemzymes”: current state and perspectives.

Published in:

Applied Microbiology & Biotechnology, 2008, v. 81, n. 1, p. 1, doi. 10.1007/s00253-008-1653-5

By:

Bjerre, Jeannette;
Rousseau, Cyril;
Marinescu, Lavinia;
Bols, Mikael

Publication type:

Article

Novel roles of Bacillus thuringiensis to control plant diseases.

Published in:

Applied Microbiology & Biotechnology, 2008, v. 80, n. 4, p. 563, doi. 10.1007/s00253-008-1610-3

By:

Zhou, Yi;
Choi, Yong-Lark;
Sun, Ming;
Yu, Ziniu

Publication type:

Article

Modelling Molecular Mechanisms: A Framework of Scientific Reasoning to Construct Molecular-Level Explanations for Cellular Behaviour.

Published in:

Science & Education, 2013, v. 22, n. 1, p. 93, doi. 10.1007/s11191-011-9379-7

By:

Mil, Marc;
Boerwinkel, Dirk;
Waarlo, Arend

Publication type:

Article

Study of magnetism in osmium cluster compounds as molecular models for small metallic particles.

Published in:

Nature, 1985, p. 231, doi. 10.1038/314231a0

By:

Johnson, D. C.;
Benfield, R. E.;
Edwards, P. P.;
Nelson, W. J. H.;
Vargas, M. D.

Publication type:

Article

Analysis of scattering models on the basis of the results of trajectory calculations.

Published in:

Fluid Dynamics, 2012, v. 47, n. 5, p. 628, doi. 10.1134/S0015462812050109

By:

Kovalev, V.;
Yakunchikov, A.

Publication type:

Article

NMR and molecular modeling reveal specificity of the interactions between CXCL14 and glycosaminoglycans.

Published in:

Glycobiology, 2019, v. 29, n. 10, p. 715, doi. 10.1093/glycob/cwz047

By:

Penk, Anja;
Baumann, Lars;
Huster, Daniel;
Samsonov, Sergey A

Publication type:

Article

Distinct roles for each N-glycan branch interacting with mannose-binding type Jacalin-related lectins Orysata and Calsepa.

Published in:

Glycobiology, 2017, v. 27, n. 12, p. 1120, doi. 10.1093/glycob/cwx081

By:

Masamichi Nagae;
Mishra, Sushil K.;
Shinya Hanashima;
Hiroaki Tateno;
Yoshiki Yamaguchi

Publication type:

Article

Molecular modeling of the interaction between heparan sulfate and cellular growth factors: Bringing pieces together.

Published in:

Glycobiology, 2011, v. 21, n. 9, p. 1181, doi. 10.1093/glycob/cwr052

By:

Sapay, Nicolas;
Cabannes, Eric;
Petitou, Maurice;
Imberty, Anne

Publication type:

Article

NMR and molecular modeling reveal key structural features of synthetic nodulation factors.

Published in:

Glycobiology, 2011, v. 21, n. 6, p. 824, doi. 10.1093/glycob/cwr014

By:

Morando, Maria A;
Nurisso, Alessandra;
Grenouillat, Nathalie;
Vauzeilles, Boris;
Beau, Jean-Marie;
Cañada, F Javier;
Jiménez-Barbero, Jesus;
Imberty, Anne

Publication type:

Article

Molecular models for mouse sperm-oocyte binding.

Published in:

Glycobiology, 2011, v. 21, n. 1, p. 3, doi. 10.1093/glycob/cwq159

By:

Clark, Gary F.

Publication type:

Article

Contents Page.

Published in:: 2011
Publication type:: Table of Contents

Insights on the conformational properties of hyaluronic acid by using NMR residual dipolar couplings and MD simulations.

Published in:

Glycobiology, 2010, v. 20, n. 10, p. 1208, doi. 10.1093/glycob/cwq067

By:

Gargiulo, Valentina;
Morando, Maria A.;
Silipo, Alba;
Nurisso, Alessandra;
Pérez, Serge;
Imberty, Anne;
Cañada, F. Javier;
Parrilli, Michelangelo;
Jiménez-Barbero, Jesús;
De Castro, Cristina

Publication type:

Article

NMR characterization and molecular modeling of fucoidan showing the importance of oligosaccharide branching in its anticomplementary activity.

Published in:

Glycobiology, 2010, v. 20, n. 7, p. 883, doi. 10.1093/glycob/cwq046

By:

Clément, Marie-Jeanne;
Tissot, Bérangère;
Chevolot, Lionel;
Adjadj, Elisabeth;
Yuguo Du;
Curmi, Patrick A.;
Daniel, Régis

Publication type:

Article

Molecularly imprinted chitosan-based adsorbents for the removal of salicylic acid and its molecular modeling to study the influence of intramolecular hydrogen bonding of template on molecular recognition of molecularly imprinted polymer.

Published in:

Adsorption Science & Technology, 2016, v. 34, n. 7/8, p. 405, doi. 10.1177/0263617416659490

By:

Rahangdale, Dipali;
Archana, G.;
Kumar, A.

Publication type:

Article

Molecular Modelling of Selected Phthalates and Their Interactions with Stationary Phases in Solid-Phase Microextraction.

Published in:

Adsorption Science & Technology, 2015, v. 33, n. 6-8, p. 659, doi. 10.1260/0263-6174.33.6-8.659

By:

Wideł, Dariusz;
Oszczudłowski, Jerzy;
Witkiewicz, Zygfryd

Publication type:

Article

Feature Papers in Compounds (2022–2023).

Published in:

2024

By:

Mejuto, Juan C.

Publication type:

Editorial

Computing Protein pKas Using the TABI Poisson–Boltzmann Solver.

Published in:

Journal of Computational Biophysics & Chemistry, 2021, v. 20, n. 2, p. 175, doi. 10.1142/S2737416520420065

By:

Chen, Jiahui;
Hu, Jingzhen;
Xu, Yongjia;
Krasny, Robert;
Geng, Weihua

Publication type:

Article

Molecular modeling and assessment of cytotoxic and apoptotic potentials of imatinib analogues featuring (thio)urea motifs in human leukemia and lymphoma cells.

Published in:

Journal of Research in Pharmacy, 2020, v. 24, n. 6, p. 801, doi. 10.35333/jrp.2020.239

By:

BİNGÖL ÖZAKPINAR, Özlem;
TÜRE, Aslı;
KÜÇÜKGÜZEL, İlkay

Publication type:

Article

Studies on a novel series of 3(2H)-pyridazinones: Synthesis, molecular modelling, antimicrobial activity.

Published in:

Journal of Research in Pharmacy, 2019, v. 23, n. 5, p. 960, doi. 10.35333/jrp.2019.43

By:

ÖZDEMİR, Zeynep;
ALAGÖZ, Mehmet Abdullah;
AKDEMİR, Alp Giray;
ÖZÇELİK, Azime Berna;
ÖZÇELİK, Berrin;
UYSAL, Mehtap

Publication type:

Article

Building molecular model series from heterogeneous CryoEM structures using Gaussian mixture models and deep neural networks.

Published in:

Communications Biology, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42003-025-08202-9

By:

Chen, Muyuan

Publication type:

Article

Engineered glucose isomerase from Streptomyces sp. SK is resistant to Ca inhibition and Co independent.

Published in:

Journal of Industrial Microbiology & Biotechnology, 2012, v. 39, n. 4, p. 537, doi. 10.1007/s10295-011-1061-1

By:

Ben Hlima, Hajer;
Aghajari, Nushin;
Ben Ali, Mamdouh;
Haser, Richard;
Bejar, Samir

Publication type:

Article

СУЧАСНI МЕТОДИ ТА ПРОГРАМНI СИСТЕМИ МОЛЕКУЛЯРНОГО МОДЕЛЮВАННЯ ТА ЗАСТОСУВАННЯ АЛГЕБРИ ПОВЕДIНОК.

Published in:

Cybernetics & Systems Analysis / Kibernetiki i Sistemnyj Analiz, 2022, v. 58, n. 3, p. 150

By:

ЛЕТИЧЕВСЬКИП, О. О.;
ВОЛКОВ, В. А.;
ТАРАСIЧ, Ю. Г.;
СОКОЛОВА, Г. О.;
ПЕСЧАНЕНКО, В. С.

Publication type:

Article