Papers matching “computational methods” 2,863
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Predicted Adsorption Affinity for Enteric Microbial Metabolites to Metal and Carbon Nanomaterials2022 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Bregje W. Brinkmann, Ankush Singhal, G. J. A. Sevink, Lisette Neeft, Martina G. Vijver, Willie J.G.M. Peijnenburg
7citations -
Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution2022 Frontiers in Cell and Developmental Biology article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Jonas Goßen, Riccardo Capelli, Toan T. Nguyen, Zhaoxi Sun, Ke Zuo, +3 more
6citations -
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements2025 The Journal of Physical Chemistry Letters article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Gia Linh Hoang, Manuel Röck, Aldo Tancredi, Thomas Magauer, Davide Mandelli, Jörg Bernhard Schulz, +4 more
5citations -
ALK and ERBB2 Protein Inhibition is Involved in the Prevention of Lung Cancer Development by Vincamine2023 Anti-Cancer Agents in Medicinal Chemistry article Computer Science Computational Drug Discovery Methods
Aarti Verma, Poonam Yadav, Sonu Rajput, Saloni Verma, Sahil Arora, Raj Kumar, +3 more
5citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Network Pharmacologic Analysis of Tuber Tannin and Copper Sulfate as Mordants and Anti-viral Agents in the Treatment of COVID-192023 Journal of Fiber Science and Technology article Computer Science Computational Drug Discovery Methods Open access
Ying Chen Zhang, Hong Yan Wu, Xian-An Zhang, Yin Daxun, Mingzhu Ma, Yang Ming, +3 more
0citations -
A data-driven flow loss prediction model for the blade hub region of a boundary layer ingestion fan rotor2023 International Journal of Numerical Methods for Heat & Fluid Flow article Engineering Turbomachinery Performance and Optimization
Hanan Lu, Xizhen Song, Tianyu Pan, Zhe Yang, Jian Zhang, Qiushi Li
3citations -
Comparative Analysis of Phase-Field and Intrinsic Cohesive Zone Models for Fracture Simulations in Multiphase Materials with Interfaces: Investigation of the Influence of the Microstructure on the Fracture Properties
Rasoul Najafi Koopas, Shahed Rezaei, Natalie Rauter, Richard Ostwald, Rolf Lammering
7citations -
Modeling and simulation of microstructure in metallic systems based on multi-physics approaches2022 npj Computational Materials article Materials Science Microstructure and mechanical properties Open access
Jaber Rezaei Mianroodi, Pratheek Shanthraj, Chuanlai Liu, Samad Vakili, Sharan Roongta, Nima Hamidi Siboni, +6 more
37citations