Works matching DE "MOLECULAR models"

Results: 2583

Inside Cover Picture.

Published in:: Chinese Journal of Chemistry, 2025, v. 43, n. 11, p. 1214, doi. 10.1002/cjoc.70077
Publication type:: Article

SOME ZAGREB-TYPE INDICES OF VICSEK POLYGON GRAPHS.

Published in:

Fractals, 2024, v. 32, n. 3, p. 1, doi. 10.1142/S0218348X24500658

By:

WU, ZHIQIANG;
XUE, YUMEI;
HE, HUIXIA;
ZENG, CHENG;
WANG, WENJIE

Publication type:

Article

Direct Solvent‐Free Amide Bond Formation Catalyzed by Anatase‐TiO2 Surface: Insight from Modeling.

Published in:

Small Structures, 2025, v. 6, n. 5, p. 1, doi. 10.1002/sstr.202570016

By:

Fois, Ettore;
Tabacchi, Gloria

Publication type:

Article

Potential cancer chemopreventive agents from Arbutus unedo.

Published in:

Natural Product Research, 2006, v. 20, n. 4, p. 327, doi. 10.1080/14786410500161205

By:

Carcache-Blanco, Esperanza J.;
Cuendet, Muriel;
Park‡, Eun Jung;
Su§, Bao-Ning;
Rivero-Cruz, J. Fausto;
Farnsworth, Norman R.;
Pezzuto¶, John M.;
Douglas Kinghorn§, A.

Publication type:

Article

Inaccurate chemical structures of dyes and fluorochromes found in the literature can be problematic for teaching and research.

Published in:

Biotechnic & Histochemistry, 2011, v. 86, n. 1, p. 52, doi. 10.3109/10520295.2010.489428

By:

Stockert, JC;
Abasolo, MI

Publication type:

Article

Dye–tissue interactions: mechanisms, quantification and bonding parameters for dyes used in biological staining.

Published in:

Biotechnic & Histochemistry, 2005, v. 80, n. 2, p. 49, doi. 10.1080/10520290500219982

By:

Dapson, RW

Publication type:

Article

Surface modified silica gel for extraction of metal ions: an environment friendly method for waste treatment.

Published in:

Surface Engineering, 2005, v. 21, n. 3, p. 232, doi. 10.1179/174329405X50082

By:

Sharma, R. K.;
Mittal, S.;
Azami, S.;
Adholeya, A.

Publication type:

Article

Integrating virtual screening and biochemical experimental approach to identify potential anti-cancer agents from drug databank.

Published in:

Journal of Bioinformatics & Computational Biology, 2018, v. 16, n. 3, p. N.PAG, doi. 10.1142/S0219720018500026

By:

Deka, Suman Jyoti;
Roy, Ashalata;
Manna, Debasis;
Trivedi, Vishal

Publication type:

Article

Parallel workflow manager for non-parallel bioinformatic applications to solve large-scale biological problems on a supercomputer.

Published in:

Journal of Bioinformatics & Computational Biology, 2016, v. 14, n. 2, p. -1, doi. 10.1142/S0219720016410080

By:

Suplatov, Dmitry;
Popova, Nina;
Zhumatiy, Sergey;
Voevodin, Vladimir;
Švedas, Vytas

Publication type:

Article

Implementing a modeling software for animated protein-complex interactions using a physics simulation library.

Published in:

Journal of Bioinformatics & Computational Biology, 2014, v. 12, n. 6, p. -1, doi. 10.1142/S0219720014420037

By:

Ueno, Yutaka;
Ito, Shuntaro;
Konagaya, Akihiko

Publication type:

Article

FOLDING ELASTIC TRANSMEMBRANE HELICES TO FIT IN A LOW-RESOLUTION IMAGE BY ELECTRON MICROSCOPY.

Published in:

Journal of Bioinformatics & Computational Biology, 2011, v. 9, p. 37, doi. 10.1142/S0219720011005720

By:

UENO, YUTAKA;
KAWASAKI, KAZUNORI;
SAITO, OSAMU;
ARAI, MASAFUMI;
SUWA, MAKIKO

Publication type:

Article

A Comparison of How Well Two Different Models of Thermo-Setting Polymers Predict Their Thermo-Mechanical Aspects.

Published in:

Macromolecular Symposia, 2017, v. 372, n. 1, p. 51, doi. 10.1002/masy.201600196

By:

Lowe, Chris;
Taylor, Ambrose

Publication type:

Article

Effect of Swelling and Deswelling on Mechanical Properties of Polymer Gels.

Published in:

Macromolecular Symposia, 2015, v. 358, n. 1, p. 128, doi. 10.1002/masy.201500069

By:

Katashima, Takuya;
Chung, Ung ‐ il;
Sakai, Takamasa

Publication type:

Article

Macroscopic Properties of Hypercrosslinked Polystyrene Networks: An Atomistic and Coarse-Grained Molecular Dynamics Simulation.

Published in:

Macromolecular Symposia, 2015, v. 348, n. 1, p. 14, doi. 10.1002/masy.201400148

By:

Glagolev, Mikhail K.;
Lazutin, Alexei А.;
Vasilevskaya, Valentina V.

Publication type:

Article

Tribological Performance of Polyetheretherketone and its Composites under Water Environment.

Published in:

Macromolecular Symposia, 2013, v. 327, n. 1, p. 108, doi. 10.1002/masy.201350513

By:

Mimaroglu, A.;
Unal, H.;
Ozel, A.

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

Bulk Acyclic Diene Metathesis Polycondensation.

Published in:

Macromolecular Chemistry & Physics, 2019, v. 220, n. 15, p. N.PAG, doi. 10.1002/macp.201900223

By:

Bell, Michael;
Hester, Holley Grace;
Gallman, Alec Nicholas;
Gomez, Valentina;
Pribyl, Julia;
Rojas, Giovanni;
Riegger, Andreas;
Weil, Tanja;
Watanabe, Hiro;
Chujo, Yoshiki;
Wagener, Kenneth B.

Publication type:

Article

A Hybrid Particle-Field Coarse-Grained Molecular Model for Pluronics Water Mixtures.

Published in:

Macromolecular Chemistry & Physics, 2013, v. 214, n. 17, p. 1940, doi. 10.1002/macp.201300214

By:

De Nicola, Antonio;
Kawakatsu, Toshihiro;
Milano, Giuseppe

Publication type:

Article

Cover Feature: Proximity Effects and Aggregation of Hamilton‐Receptor Barbiturate Host–Guest Complexes Probed by Cross‐Metathesis and ESI MS Analysis (Chem. Eur. J. 8/2025).

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 8, p. 1, doi. 10.1002/chem.202580802

By:

Li, Chenming;
Mai, Pascal;
Festag, Niclas;
Marinow, Anja;
Binder, Wolfgang H.

Publication type:

Article

Cover Feature: Tuning Energetics of 2 e−/2H+ PCET Properties with Model Ru‐bisamido Complexes (Chem. Eur. J. 54/2024).

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 54, p. 1, doi. 10.1002/chem.202485403

By:

Cattaneo, Mauricio;
Gallmeier, Elisabeth T.;
Abate, Pedro O.;
Mercado, Brandon Q.;
Mayer, James M.

Publication type:

Article

Computational Design of α‐Conotoxins to Target Specific Nicotinic Acetylcholine Receptor Subtypes.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 7, p. 1, doi. 10.1002/chem.202302909

By:

Wu, Xiaosa;
Hone, Arik J.;
Huang, Yen‐Hua;
Clark, Richard J.;
McIntosh, J. Michael;
Kaas, Quentin;
Craik, David J.

Publication type:

Article

Rational Design of an Apoptosis-Inducing Photoreactive DNA Intercalator.

Published in:

Angewandte Chemie, 2013, v. 125, n. 24, p. 6305, doi. 10.1002/ange.201302439

By:

Ueberschaar, Nico;
Dahse, Hans ‐ Martin;
Bretschneider, Tom;
Hertweck, Christian

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

Characterization of a novel Acinetobacter baumannii xanthine dehydrogenase expressed in Escherichia coli.

Published in:

Biotechnology Letters, 2016, v. 38, n. 2, p. 337, doi. 10.1007/s10529-015-1986-y

By:

Wang, Cheng-Hua;
Zhao, Tong-Xin;
Li, Mei;
Zhang, Chong;
Xing, Xin-Hui

Publication type:

Article

Expression, purification and characterization of a high potential iron–sulfur protein from Acidithiobacillus ferrooxidans.

Published in:

Biotechnology Letters, 2008, v. 30, n. 5, p. 905, doi. 10.1007/s10529-007-9612-2

By:

Jia Zeng;
Huidan Jiang;
Yuandong Liu;
Jianshe Liu;
Guanzhou Qiu

Publication type:

Article

Molecular thermodynamic model of the glass transition temperature: dependence on molecular weight.

Published in:

Polymers for Advanced Technologies, 2008, v. 19, n. 8, p. 944, doi. 10.1002/pat.1081

By:

Kim, Yong Woo;
Park, Jung Tae;
Koh, Joo Hwan;
Min, Byoung Ryul;
Kim, Jong Hak

Publication type:

Article

Patient-specific heart simulation can identify non-responders to cardiac resynchronization therapy.

Published in:

Heart & Vessels, 2020, v. 35, n. 8, p. 1135, doi. 10.1007/s00380-020-01577-1

By:

Isotani, Akihiro;
Yoneda, Kazunori;
Iwamura, Takashi;
Watanabe, Masahiro;
Okada, Jun-ichi;
Washio, Takumi;
Sugiura, Seiryo;
Hisada, Toshiaki;
Ando, Kenji

Publication type:

Article

Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02646-4

By:

Georgieva, Ivelina;
Kersten, Michael;
Tunega, Daniel

Publication type:

Article

Benchmarking lattice energy of a model 1D molecular HF crystal.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 5, p. 1, doi. 10.1007/s00214-020-02601-3

By:

Fanta, Roman;
Kolesár, Vladimír;
Šimunek, Ján;
Dubecký, Matúš

Publication type:

Article

Hypothesis for coordination number of critical fluid molecules expressed in model potential and critical temperature for simple substances.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 5, p. 1, doi. 10.1007/s00214-020-02590-3

By:

Dolgonosov, Anatoly M.

Publication type:

Article

Speed faults in computation by chemical reaction networks.

Published in:

Distributed Computing, 2017, v. 30, n. 5, p. 373, doi. 10.1007/s00446-015-0255-6

By:

Chen, Ho-Lin;
Cummings, Rachel;
Doty, David;
Soloveichik, David

Publication type:

Article

Molecular modeling and conformational IgG epitope mapping on bovine β-casein.

Published in:

European Food Research & Technology, 2016, v. 242, n. 11, p. 1893, doi. 10.1007/s00217-016-2689-x

By:

Liu, Fahui;
Gao, Jinyan;
Li, Xin;
Chen, Hongbing

Publication type:

Article

Voigt and Poincaré's mechanistic-energetic approaches to linear elasticity and suggestions for multiscale modelling.

Published in:

Archive of Applied Mechanics, 2011, v. 81, n. 11, p. 1573, doi. 10.1007/s00419-010-0502-z

By:

Capecchi, Danilo;
Ruta, Giuseppe;
Trovalusci, Patrizia

Publication type:

Article

Genesis of the multiscale approach for materials with microstructure.

Published in:

Archive of Applied Mechanics, 2009, v. 79, n. 11, p. 981, doi. 10.1007/s00419-008-0269-7

By:

Patrizia Trovalusci;
Danilo Capecchi;
Giuseppe Ruta

Publication type:

Article

Structural analysis of membrane-bound hECE-1 dimer using molecular modeling techniques: insights into conformational changes and Aβ peptide binding.

Published in:

Amino Acids, 2015, v. 47, n. 3, p. 543, doi. 10.1007/s00726-014-1887-8

By:

Sonawane, Kailas;
Barage, Sagar

Publication type:

Article

Probing mammalian spermine oxidase enzyme-substrate complex through molecular modeling, site-directed mutagenesis and biochemical characterization.

Published in:

Amino Acids, 2011, v. 40, n. 4, p. 1115, doi. 10.1007/s00726-010-0735-8

By:

Tavladoraki, Paraskevi;
Cervelli, Manuela;
Antonangeli, Fabrizio;
Minervini, Giovanni;
Stano, Pasquale;
Federico, Rodolfo;
Mariottini, Paolo;
Polticelli, Fabio

Publication type:

Article

Towards non-peptide ANG II AT1 receptor antagonists based on urocanic acid: rational design, synthesis and biological evaluation.

Published in:

Amino Acids, 2011, v. 40, n. 2, p. 411, doi. 10.1007/s00726-010-0651-y

By:

Agelis, George;
Resvani, Amalia;
Matsoukas, Minos-Timotheos;
Tselios, Theodore;
Kelaidonis, Konstantinos;
Kalavrizioti, Dimitra;
Vlahakos, Demetrios;
Matsoukas, John

Publication type:

Article

Enhanced Diffusion in a Model of Molecular Motors with Potential Switching.

Published in:

Fluctuation & Noise Letters, 2019, v. 18, n. 2, p. N.PAG, doi. 10.1142/S0219477519400054

By:

Shinagawa, Ryota;
Sasaki, Kazuo

Publication type:

Article

Non-linear analysis of a model for yeast cell communication.

Published in:

ESAIM: Mathematical Modelling & Numerical Analysis (ESAIM: M2AN), 2020, v. 54, n. 2, p. 619, doi. 10.1051/m2an/2019065

By:

Calvez, Vincent;
Lepoutre, Thomas;
Meunier, Nicolas;
Muller, Nicolas

Publication type:

Article

New ribbons and threads.

Published in:

Nature, 1995, v. 376, n. 6538, p. 293, doi. 10.1038/376293a0

By:

Lindoy, Leonard F.

Publication type:

Article

Molecular Modeling as a New Approach to the Development of Urokinase Inhibitors.

Published in:

Bulletin of Experimental Biology & Medicine, 2015, v. 158, n. 5, p. 700, doi. 10.1007/s10517-015-2839-3

By:

Beloglazova, I.;
Plekhanova, O.;
Katkova, E.;
Rysenkova, K.;
Stambol'skii, D.;
Sulimov, V.;
Tkachuk, V.

Publication type:

Article

DNA molecule elastic nonlinearity: A functional helicoidal model.

Published in:

ZAMM -- Journal of Applied Mathematics & Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik, 2014, v. 94, n. 6, p. 505, doi. 10.1002/zamm.201300008

By:

Tseytlin, Y.M.

Publication type:

Article

Approaches to increase mechanistic understanding and aid in the selection of precipitation inhibitors for supersaturating formulations – a PEARRL review.

Published in:

Journal of Pharmacy & Pharmacology, 2019, v. 71, n. 4, p. 483, doi. 10.1111/jphp.12927

By:

Price, Daniel J.;
Ditzinger, Felix;
Koehl, Niklas J.;
Jankovic, Sandra;
Tsakiridou, Georgia;
Nair, Anita;
Holm, René;
Kuentz, Martin;
Dressman, Jennifer B.;
Saal, Christoph

Publication type:

Article

Pluronic F127-modified liposome-containing tacrolimus-cyclodextrin inclusion complexes: improved solubility, cellular uptake and intestinal penetration.

Published in:

Journal of Pharmacy & Pharmacology, 2013, v. 65, n. 8, p. 1107, doi. 10.1111/jphp.12074

By:

Zhu, Quanlei;
Guo, Tao;
Xia, Dengning;
Li, Xiuying;
Zhu, Chunliu;
Li, Haiyan;
Ouyang, Defang;
Zhang, Jiwen;
Gan, Yong

Publication type:

Article

Effect of storage conditions on the stability of β-lapachone in solid state and in solution.

Published in:

Journal of Pharmacy & Pharmacology, 2013, v. 65, n. 6, p. 798, doi. 10.1111/jphp.12040

By:

Cunha‐Filho, Marcílio S. S.;
Martínez‐Pacheco, Ramón;
Landin, Mariana

Publication type:

Article

Molecular Modeling of the Thermal Accommodation of Argon Atoms on Clusters of Iron Atoms.

Published in:

High Temperature, 2019, v. 57, n. 4, p. 490, doi. 10.1134/S0018151X19040151

By:

Lenev, D. Yu.;
Norman, G. E.

Publication type:

Article

Molecular-dynamic modeling of ultradisperse water in the earth atmosphere.

Published in:

High Temperature, 2010, v. 48, n. 4, p. 518, doi. 10.1134/S0018151X10040097

By:

Galashev, A. E,

Publication type:

Article

Discovery of a species‐specific novel antifungal compound against Fusarium graminearum through an integrated molecular modeling strategy.

Published in:

Pest Management Science, 2020, v. 76, n. 12, p. 3990, doi. 10.1002/ps.5948

By:

Fu, Weitao;
Wu, Ningjie;
Ke, Di;
Chen, Yun;
Xu, Tianming;
Tang, Guangfei

Publication type:

Article

Benzofuran‐2‐acetic esters as a new class of natural‐like herbicides.

Published in:

Pest Management Science, 2020, v. 76, n. 1, p. 395, doi. 10.1002/ps.5528

By:

Araniti, Fabrizio;
Mancuso, Raffaella;
Lupini, Antonio;
Sunseri, Francesco;
Abenavoli, Maria Rosa;
Gabriele, Bartolo

Publication type:

Article

QSAR modeling of photosynthesis-inhibiting nostoclide derivatives.

Published in:

Pest Management Science, 2010, v. 66, n. 2, p. 196, doi. 10.1002/ps.1855

By:

Teixeira, Róbson Ricardo;
Pinheiro, Patricia F.;
de Almeida Barbosa, Luiz Cláudio;
de M. Carneiro, José Walkimar;
Forlani, Giuseppe

Publication type:

Article