Results 51 to 60 of about 11,792 (181)
Physical Review DWe propose an ansatz quantum circuit for the variational quantum eigensolver (VQE), suitable for exploring the phase structure of the multiflavor Schwinger model in the presence of a chemical potential. Our ansatz is capable of incorporating relevant model symmetries via constrains on the parameters, and can be implemented on circuit-based as well as ...
Stephan Schuster +6 more
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Systematic Quantum Mechanical Region Determination in QM/MM Simulation
, 2016 Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties approach ...
Karelina, Maria +3 more
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Научно-технический вестник информационных технологий, механики и оптикиCurrently, antitumor drug therapy is represented by three directions: chemotherapy, targeted therapy and immunotherapy. Chemotherapy is a non-specific treatment that uses chemicals that inhibit cell proliferation, affect cellular DNA or RNA and cellular ...
K. V. Timoshchuk +7 more
doaj +1 more source
Computational approaches for investigating protein-ligand interactions - towards an in-depth understanding of the dengue virus methyltransferase [PDF]
, 2013 Interactions between proteins and their ligands play crucial roles in many biological processes, such as metabolism, signaling, transport, regulation or molecular recognition. Understanding the molecular basis of protein-ligand interactions is thus of
Schmidt, Tobias Benjamin
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Molecular Information Technology [PDF]
, 2005 Molecular materials are endowed with unique properties of unrivaled potential for high density integration of computing systems. Present applications of molecules range from organic semiconductor materials for low-cost circuits to genetically modified ...
Zauner, Klaus-Peter, Klaus-Peter Zauner
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Modeling and simulation of graphene based polymer nanocomposites: advances in the last decade
, 2016 Modeling and simulation allow methodical variation of material properties beyond the capacity of experimental methods. The polymers are one of the most commonly used matrices of choice for composites and have found applications in numerous fields.
Inam, Fawad, Atif, Rasheed
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Desenvolvimento de métodos para o estudo teórico da dinâmica de sistemas moleculares [PDF]
, 2015 Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2015.Três fenômenos dinâmicos em sistemas moleculares e condensados foram investigados por ...
Oliboni, Robson da Silva
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Mic-hackathon 2024: hackathon on machine learning for electron and scanning probe microscopy
Machine Learning: Science and TechnologyMicroscopy is one of the primary sources of information on materials structure and functionality at the nanometer and atomic scales. The data generated through microscopy is often contained in well-structured datasets, enriched with extensive metadata ...
Utkarsh Pratiush +72 more
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Quantum Chemical Methods And Multiscale Modeling In Computer-Aided Drug Design
Computer-Aided Drug Design (CADD) leverages a diverse toolkit of computational methods to accelerate the discovery and development of novel therapeutics.
La Force, Hunter W
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MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling
, 2021 Data management plan for the grant, "MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling." Research grant for the purchase, installation, and operation of a new high-performance computing (HPC) resource, called ...
Cundari, Thomas R., 1964- +3 more
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