molecular-modeling

Documents about molecular-modeling

• Analysis of human AK4 protein using molecular dynamics simulations#368559RepOD Dataverse OAI Archive
• AIM4 AI and Mechanistic Modeling in Molecular Medicine#882570ClinicalTrials.gov
• Molecular Dynamics Modeling of a CNT–CMC–Cement Mixture: Understanding Its Molecular Mechanical and Physical Properties at the Molecular Scale#665246HAL (France)
• Molecular Modeling of Subsurface Hydrogen: Behavior and Interactions with Clays#250673KFUPM ePrints
• Computational Modeling of Proteins and Molecular Interactions: Beyond Simulation#957443Louisiana Tech Digital Commons
• Modeling and analysis of SiNW FET-based molecular communication receiver#954837Koc University Digital Collections
• Molecular Insights into FaEG1, a Strawberry Endoglucanase Enzyme Expressed during Strawberry Fruit Ripening#948235Repositorio de Universidad Autónoma de Chile.
• Molecular modeling of EPON 862-DETDA polymer#641382Digital Commons @ Michigan Tech
• Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach#388006HAL (France)
• Allosteric Modulation of Cannabinoid Type 1 Receptor by ZCZ011: Integration of In Vitro Pharmacology and Molecular Dynamics Simulation#207838UNC Dataverse Dataverse OAI Archive
• Modeling and analysis of SiNW BioFET as molecular antenna for bio-cyber interfaces towards the internet of bio-nanothings#954838Koc University Digital Collections
• Molecular modeling of 7-propanamide benzoxaboroles as CPSF3 inhibitors through docking-based 3D-QSAR and molecular dynamics simulations.#338584NCBI PubMed Central
• Molecular process modeling and validation of a bismaleimide resin for multiscale composites design#664457Digital Commons @ Michigan Tech
• Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations.#305179NCBI PubMed Central
• Computational modeling of lignin: from molecular structure to functional properties.#476837NCBI PubMed Central
• Preclinical Animal Modeling to Investigate Redox-mediated Molecular Dysfunction in Traumatic Brain Injury#436031DigitalCommons@University of Nebraska
• Evaluation of the Hosemann-Schramek model to describe and predict experimental unimodal molecular weight distribution#311894HAL (France)
• Explainable Artificial Intelligence (XAI) and Molecular Modeling Techniques to Discover Putative HER2 Inhibitors#684974HAL (France)
• IDENTIFIKASI SENYAWA BAHAN ALAM SEBAGAI INHBITOR TIROSIN KINASE EGFR: SKRINING IN SILICO BERBASIS FARMAKOFOR DAN MOLECULAR DOCKING#932771Jurnal Fitofarmaka Indonesia
• Kinetics, thermodynamics, and mechanisms of PMO interactions from computational molecular modeling.#617120NCBI PubMed Central
• Molecular modeling characterization of cellulose and chitosan metal oxide hybrid interfaces.#666156NCBI PubMed Central
• MODELING MESOSCALE PHASE SEPARATION IN STRUCTURED FLUIDS AND NANOPARTICLE-FILLED POLYMER BLEND#637491ScholarlyCommons at Penn
• Atomistic modeling of molecular beam epitaxy growth of SrTiO3 and Sr2TiO4 thin films#985500arXiv (All)
• 4D-QSAR models applied to the study of TGF- β1 receptor inhibitors#1017039RI UFLA
• Integrative Clinical-Molecular Modeling Identifies LRRN4CL as a Determinant of Structural and Functional Myocardial Improvement#223911bioRxiv / medRxiv
• OmniCell: Unified Foundation Modeling of Single-Cell and Spatial Transcriptomics for Cellular and Molecular Insights#390846bioRxiv / medRxiv
• Graph Learning on Ensembles of Cyclic Peptides: An Investigation of Molecular Ensemble Modeling#394391arXiv CS
• Modeling gas permeation mechanisms through 2D membranes: Comparison between a phenomenological model and extensive molecular simulations#153848HAL (France)
• Acute Myeloid Leukemia(AML) proteins for in silico drug design using pharmacophore modeling, molecular docking and molecular dynamics simulation#637000PLOS
• Modeling competitive adsorption and diffusion of CH4/CO2 mixtures confined in mature type-II kerogen: Insights from molecular dynamics simulations#153852HAL (France)
• Development of Novel Inhibitors for Alzheimer's Disease from Erythrina variegata L. Extract-Derived Clusters Using Molecular Docking, QSAR Modeling, Quantum Chemical Calculations, and Molecular Dynamics Simulations.#358251NCBI PubMed Central
• Domain-Agnostic THz Spectral Analysis via Octonion Collapse: Molecular Spectroscopy, Medical Tissue Classification, and 6G Channel Modeling#29008DataCite
• Domain-Agnostic THz Spectral Analysis via Octonion Collapse: Molecular Spectroscopy, Medical Tissue Classification, and 6G Channel Modeling#29009DataCite
• The (r)evolution of chemical space and molecular modeling: a time-resolved perspective.#255256NCBI PubMed Central
• QSPR modeling of physicochemical properties of SSRI and SNRI antidepressants using advanced molecular graph descriptors.#458636NCBI PubMed Central
• Modeling the Effect of C/O Ratio on Complex Carbon Chemistry in Cold Molecular Clouds#612924MIT Open Scholarship
• A model of grain growth in UN integrating molecular dynamics, phase-field modeling, and uncertainty quantification#998549arXiv (All)
• Kinetic modeling of molecular beam formation in a cryogenic buffer-gas cell#999068arXiv (All)
• The collisional excitation of CS by H2O for cometary applications Potential energy surface, rate coefficients, and non-local thermodynamic equilibrium modeling#8081HAL (France)
• AI for Polymer Design : From Knowledge Modeling–Based Counterexample Analysis to Guided Molecular Generation#330165HAL (France)
• Molecular Modeling of Weakly Caking Coal and the CO(2) Inhibition Mechanism of Coal-Oxygen Complexation.#319201NCBI PubMed Central
• Atomistic modeling of phengite and molecular mechanisms of NH$_4^+$ and K$^+$ diffusional mobility in its structure#330078HAL (France)
• Anti-Inflammatory Material Basis of Pogostemon cablin Aqueous Extract: Integrating Zebrafish Modeling, Network Pharmacology, and Molecular Dynamics.#427904NCBI PubMed Central
• Computational Nanobody Design for Oligomeric Amyloid-beta#673222İzmir Yüksek Teknoloji Enstitüsü
• NAStructuralDB : structural database to facilitate computational studies of molecular modeling and recognition of proteins with special focus on antibody-antigen interactions.#9670PubMed
• Homology modeling, pharmacophore-guided virtual screening, molecular docking, and dynamics study of potential allosteric inhibitors targeting EGFR triple resistance mutations (L858R/T790M/L718Q)#310591ARPHA OAI-PMH Endpoint
• An information theoretical analysis of human insulin-glucose system toward the internet of bio-nano things#955608Koc University Digital Collections
• Environmental toxicant glyphosate induces cardiotoxicity: New insights from network toxicology, integrated machine learning, molecular modeling and multidimensional bioinformatics analysis.#251053NCBI PubMed Central
• 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