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Papers matching “molecular dynamics simulation” 20

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Exascale-ready molecular dynamics simulations with efficient algorithms for extreme core counts
2026 RWTH Publications (RWTH Aachen) dissertation Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

Nitin Malapally

0

citations
Impact of acid pH on neurologically relevant systems explored by molecular simulation
2026 RWTH Publications (RWTH Aachen) dissertation Neuroscience Neuroscience and Neuropharmacology Research Open access

Thi Hoa Nguyen

0

citations
How to engineer an organic solvent tolerant lipase: insights from directed evolution and molecular dynamics simulations
2020 RWTH Publications (RWTH Aachen) dissertation Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access

Haiyang Cui

0

citations
Improved combustion and pyrolysis reaction network exploration with reactive molecular dynamics
2025 RWTH Publications (RWTH Aachen) dissertation Chemical Engineering Advanced Combustion Engine Technologies Open access

Felix Schmalz

0

citations
Advances in predicting ligand binding poses and affinities through multiscale molecular simulations
2025 RWTH Publications (RWTH Aachen) dissertation Energy Metalloenzymes and iron-sulfur proteins Open access

Gia Linh Hoang

0

citations
A multiscale simulation protocol to probe ligand binding in monomeric and dimeric GPCRs
2026 RWTH Publications (RWTH Aachen) dissertation Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access

0

citations
Innovative high-performance computing approaches for molecular neuromedicine
2026 RWTH Publications (RWTH Aachen) dissertation Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access

Alessandro Marchetto

0

citations
Mehrfeld- und mehrskalige rechnerunterstützte Bruchmechanik und maschinell lernende Materialmodellierung
2021 RWTH Publications (RWTH Aachen) dissertation Engineering Drilling and Well Engineering Open access

Yousef Heider

10

citations
DNA as a model in polymer mechanochemistry
2026 RWTH Publications (RWTH Aachen) dissertation Physics and Astronomy Force Microscopy Techniques and Applications Open access

Johannes Hahmann

0

citations
Modellierung und Simulation konzentrierter Mikrogel Suspensionen
2026 RWTH Publications (RWTH Aachen) dissertation Biochemistry, Genetics and Molecular Biology Hydrogels: synthesis, properties, applications Open access

Tom Höfken

0

citations
Dynamic water-mediated hydrogen-bond networks of receptors and transporters
2026 RWTH Publications (RWTH Aachen) dissertation Neuroscience Photoreceptor and optogenetics research Open access

Éva Bertalan

0

citations
Defect chemistry and ion transport in perovskite oxides probed by atomistic simulations
2025 RWTH Publications (RWTH Aachen) dissertation Materials Science Advancements in Solid Oxide Fuel Cells Open access

Alexander Bonkowski

0

citations
Mehrskalige Modellierung des Schädigungs- und Bruchverhaltens nanostrukturierter Schichten
2020 RWTH Publications (RWTH Aachen) dissertation Engineering Metal and Thin Film Mechanics Open access

Shahed Rezaei

0

citations
Design of a highly specific and active benzoylformate decarboxylase via protein engineering
2026 RWTH Publications (RWTH Aachen) dissertation Biochemistry, Genetics and Molecular Biology Biochemical Acid Research Studies Open access

Junhui Zhou

0

citations
Density-based phase-field modeling of grain boundary segregation and structural transitions
2025 RWTH Publications (RWTH Aachen) dissertation Materials Science Solidification and crystal growth phenomena Open access

Theophilus Wallis

0

citations
Kinetik des ²²⁶Ra Einbaus in das ternäre Mischkristallsystem (Ba,Sr,Ra)SO₄ - H₂O
2025 RWTH Publications (RWTH Aachen) dissertation Chemistry Radioactive element chemistry and processing Open access

Stefan Rudin

0

citations
Computational modelling of human electrophysiological data
2025 RWTH Publications (RWTH Aachen) dissertation Medicine Pain Mechanisms and Treatments Open access

Maxion Anna

0

citations
Insights into the homogeneity of asphalt mixtures containing reclaimed asphalt pavement (RAP)
2021 RWTH Publications (RWTH Aachen) dissertation Engineering Asphalt Pavement Performance Evaluation Open access

Liu Quan

0

citations
Theory of electronic and ionic perturbations at supported electrocatalyst nanoparticles
2025 RWTH Publications (RWTH Aachen) dissertation Energy Electrocatalysts for Energy Conversion Open access

Yufan Zhang

0

citations
MBE growth of phase change materials and analysis of the atomic arrangement by LEED-I(V)
2026 RWTH Publications (RWTH Aachen) dissertation Materials Science Phase-change materials and chalcogenides Open access

0

citations

20 results