molecular-modeling

Documents about molecular-modeling

• Drug–target residence time: Analyzing cooperativity effects in G protein-coupled receptors by mathematical modeling and molecular dynamics simulations#254191HAL (France)
• Comprehensive experimental and computational evaluation of novel linagliptin-analogues: Synthesis, DFT calculations, molecular modeling, and in vitro anticancer/antioxidant activities#417308AVESIS
• Molecular modeling and quantum chemical calculation study of derived peptides from a Bowman-Birk inhibitor in complexes with trypsin.#666158NCBI PubMed Central
• Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics#920184arXiv (OAI Expanded)
• Modeling Reactions on the Solid-Liquid Interface With Next Generation Extended Lagrangian Quantum-Based Molecular Dynamics#924415arXiv (All)
• Adsorption characteristics and integrated predictive modeling of quinolone antibiotics on urban river sediments#460979HAL (France)
• COMPASS: A Computational Pipeline to Identify Linkers Predicting Ubiquitinable PROTAC‐Induced Ternary Complexes#670047HAL (France)
• A review on computational modeling tools for MOF-based mixed matrix membranes#955438Koc University Digital Collections
• Molecular modeling of proteins and peptides related to cell attachment in vivo and in vitro#958109Louisiana Tech Digital Commons
• Comparative in silico study of the differences in the structure and ligand interaction properties of three alpha-expansin proteins from Fragaria chiloensis fruit#935836Repositorio de Universidad Autónoma de Chile.
• Thermophilic bio-factory Bacillus sonorensis SS1 for superparamagnetic iron sulfide nanoparticles (FeSNPs) synthesis: in vitro and molecular modeling studies of anticancer activity.#395973NCBI PubMed Central
• Chemical Profiling and In Vitro Assessment of Antioxidant and Antimicrobial Properties of Algerian Erica arborea L. Extracts, Strengthened by Molecular Modeling Analysis.#431002NCBI PubMed Central
• PRISM: a web server and repository for prediction of protein-protein interactions and modeling their 3D complexes#934748Koc University Digital Collections
• Modeling protein assemblies in the proteome#934779Koc University Digital Collections
• Studies on the electrical transport properties of carbon nanotube composites#957640Louisiana Tech Digital Commons
• An accurate and efficient laser-envelope solver for the modeling of laser-plasma accelerators#614646eScholarship
• Data for ESMDynamic: Fast and Accurate Prediction of Protein Dynamic Contact Maps from Single Sequences#28991DataCite
• The (r)evolution of chemical space and molecular modeling: a time-resolved perspective#248726Springer Nature OA
• Density functional theory-based modeling and calculations of a polyamide molecular unit for studying forward-osmosis-dewatering of microalgae#260998Animo Repository
• Etude des mutants de la dihydroptéroate synthase de Plasmodium falciparum porteurs de la mutation Ile431Val : du terrain à l'atome#172956HAL (France)
• Unraveling the molecular landscape of chronic radiation injury: From oxidative stress signaling to translational modeling (Review).#236545PubMed
• Quantum-Chemical Modeling of Mechanisms and Selectivity in Open-Shell Organometallic Reactions#321497BYU ScholarsArchive
• Quantitative Modeling and Analysis of Excess Molar Enthalpy in 2-Phenoxyethanol–Alcohol Systems#389690Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Computational Methods to Simulate Molten Salt Thermophysical Properties#394564BYU ScholarsArchive
• Low-Temperature Transport in Li-Ion Battery EC/EMC/FEC Electrolytes: Molecular Dynamics and Machine-Learning Modeling#920715arXiv (OAI Expanded)
• Low-Temperature Transport in Li-Ion Battery EC/EMC/FEC Electrolytes: Molecular Dynamics and Machine-Learning Modeling#924949arXiv (All)
• Etude par dynamique moléculaire des interactions de peptides avec des modèles de membranes phospholipidiques#330290HAL (France)
• Identification of novel CLK1 inhibitors by computational fragment-based ligand design, co-crystallization, chemical synthesis and structure activity relationships#436226HAL (France)
• A multi-state coarse grained modeling approach for an intrinsically disordered peptide#955203Koc University Digital Collections
• NH2- in a cold ion trap with He buffer gas: Ab initio quantum modeling of the interaction potential and of state-changing multichannel dynamics#955391Koc University Digital Collections
• Molecular analysis and computational modeling reveal temporally separable responses triggered by DENV-induced soluble factors in endothelial cells#418991PLOS
• Recherche de nouvelles substances présentes dans quelques espèces de la famille des Astéracées#499297Depot institutionnel de l'Universite Abou Bekr Belkaid Tlemcen UABT
• Design, Synthesis, Biological Evaluation, and Molecular Modeling Studies of Novel 2-Aminothiazole Derivatives as Potential FOXM1 Inhibitors for Triple-Negative Breast Cancer Therapy and Structure-Activity Relationship.#152294NCBI PubMed Central
• Seward, J.R.; Cronin, M.T.D.; Schultz, T.W. The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines. SAR QSAR Environ. Res. 2002, 13, 2, 325–340.#933198QsarDB
• Modeling convection-diffusion-reaction systems for microfluidic molecular communications with surface-based receivers in Internet of Bio-Nano Things#955295Koc University Digital Collections
• Kaiser, K.L.; Niculescu, S.P.; Schultz, T.W. Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors. SAR QSAR Environ. Res. 2002, 13, 1, 57–67.#933180QsarDB
• Characterization of FCXTH2, a novel xyloglucan endotransglycosylase/hydrolase enzyme of chilean strawberry with hydrolase activity#948461Repositorio de Universidad Autónoma de Chile.
• Ab initio modeling of morphology with experimental comparison in a nanoscale heterostructure#8067HAL (France)
• Study of the structure and binding site features of FaEXPA2, an α-expansin protein involved in strawberry fruit softening#948533Repositorio de Universidad Autónoma de Chile.
• Design oriented modeling of squeezed MHD convective flow of hybrid nanoliquid over a sensor surface with chemical reaction advanced sensor technology using artificial neural network#299176Springer Nature OA
• tttrlib: modular software for integrating fluorescence spectroscopy, imaging, and molecular modeling / Thomas-Otavio Peulen, Katherina Hemmen, Annemarie Greife, Benjamin M. Webb, Suren Felekyan, Andrej Sali, Claus A. M. Seidel, Hugo Sanabria, Katrin G. Heinze#1015033Deutsche Nationalbibliothek
• Comparing Compressed and Full-Modeling analyses with FOLPS: implications for DESI 2024 and beyond#675989eScholarship
• Gramatica, P.; Cassani, S.; Roy, P. P.; Kovarich, S.; Yap, C. W.; Papa, E. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 2012, 31, 817–835.#933206QsarDB
• Personalized Patient Derived Xenograft (pPDX) Modeling to Test Drug Response in Matching Host#968257ClinicalTrials.gov
• A topology-driven pipeline for the construction and comparative analysis of microRNA networks across breast cancer molecular subtypes#443360Repositório de Dados de Pesquisa da Unicamp Dataverse OAI Archive
• Assessing Exhaustiveness of Stochastic Sampling for Integrative Modeling of Macromolecular Structures#996286eScholarship
• Accurate modeling of the hose instability in plasma wakefield accelerators#1015699eScholarship
• Thermophysical Analysis and Molecular Modeling of 2-Propanol–Glycol Ether Mixtures Between 293.15 K and 323.15 K: Implications for Renewable Fuel Formulations#233274Repositorio Institucional de la Universidad de Burgos (RIUBU)
• Synthèse, structure et dynamique des peptides membranaires impliqués dans le cancer de l'apoptose. Une approche par modélisation moléculaire,diochroisme circulaire et résonnance magnétique nucléaire des solides.#374575HAL (France)
• Synthesis and structure-activity relationship study of novel 3-heteroarylcoumarins based on pyridazine scaffold as selective MAO-B inhibitors#947880Repositorio de Universidad Autónoma de Chile.