Browse studies, page 582
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- An In Silico Infrared Spectral Library of Molecular Ions for Metabolite Identification Analytical Chemistry, 2023
- In silico approach towards nanostructuring of dysprosium bis(amide)-alkene based single-ion magnet onto 1D, 2D, and 3D Network Physical Chemistry, Chemical Physics - PCCP, 2026
- Abstract 977: VINI: A multimodal in silico platform for discovering rational drug combinations in KRAS-mutant pancreatic cancer Cancer Research, 2026
- Design, synthesis, DFT computations, spectroscopic features, topology, molecular Docking, in silico predictions and biological evaluation of 9-ethyl-3-[2-(2-thienyl)vinyl]-9H-carbazole as probable anti-proliferative agent Journal of Computational Biophysics and Chemistry, 2025
- In Silico Characterization of Glycan Ions from IM-MS Collision Cross Section Journal of the American Society for Mass Spectrometry, 2025
- Large-Scale Efficient Molecule Geometry Optimization with Hybrid Quantum-Classical Computing Journal of Chemical Theory and Computation, 2025
- N'-(3,4-dimethoxybenzylidene)-4-methylbenzenesulfonohydrazide derivatives: Synthesis, quantum chemical method, in silico ADMET, molecular docking and molecular dynamic simulations Journal of Molecular Structure, 2023
- .QSAR-QMMM Cryptographic Mining on Chern-Simons Topologies for the generation of a Ligand Targeting SARS-COV-2 D614G Binding Sites 2021
- Improved (DFT) Generalized k-nearest information systems on Molecular QSAR-QMMM Cryptographic Mining and Chern-Simons Weighted ℓneuron(ι):=φ∘D∘R2∘S∘R1 Topologies for the generation of the Roccustyrna Ligand Targeting SARS-COV-2 D614G Binding Sites 2021
- Neural Network-Based Phenotyping and Phytochemical Profiling of Psidium Guajava 2026 International Conference on Trends in Quantum Computing and Emerging Business Technologies (TQCEBT), 2026
- Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective ChemPhysChem, 2021
- Accelerating quantum chemistry calculations with graphical processing units - toward in high-density (HD) silico drug discovery Current Computer - Aided Drug Design, 2013
- Proposed Improvements for Automated Chemical Safety Evaluations Using In-Silico Techniques Preprints.org, 2020
- A Perspective on Protein Structure Prediction Using Quantum Computers Journal of Chemical Theory and Computation, 2023
- Galaxy QCxMS for straightforward semi-empirical quantum mechanical EI-MS prediction Gigabyte, 2025
- QKDTI A quantum kernel based machine learning model for drug target interaction prediction Scientific Reports, 2025
- ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries Analytical Chemistry, 2019
- In Silico Comparison of SP-A and ACE2 Binding to the SARS-CoV-2 Spike Protein Using Quantum Computing TP91. TP091 EPIDEMIOLOGY AND TRANSLATIONAL ADVANCES IN SARS-COV-2, 2021
- Mechanistic insights into the noncovalent inhibition of SARS-CoV-2 PLpro: a multiscale computational study Journal of computer-aided molecular design, 2026
- Preferential path attachment model for quantum key distribution networks Scientific reports, 2026
- Microbial Biotransformation of the Sesquiterpene Carotol: Generation of Hydroxylated Metabolites with Potential Cytotoxic and Target-Specific Binding Activities Biomolecules, 2025
- Machine learning-based virtual screening and density functional theory characterisation of natural inhibitors targeting mutant PBP2x in Streptococcus pneumoniae Scientific reports, 2025
- A Computational Investigation of Four Sesquiterpene [4+2] Trimers, Inubritantrimers A-D, and Their Synthetic Intermediates Isolated from Inula britannica L Molecules (Basel, Switzerland), 2026
- Computational and experimental design of L-amino acid-based alternatives to ketorolac Scientific reports, 2025
- Interaction of Mg(II), Ca(II), Sr(II), and Ba(II) vitamin B2 complexes with riboflavin kinase: a theoretical study Scientific reports, 2026
- Rapid and energy-efficient ultra-large library screening for drug discovery on a SpiNNaker2 neuromorphic chip Communications chemistry, 2026
- Valorization of a Natural Compound Library in Exploring Potential Marburg Virus VP35 Cofactor Inhibitors via an In Silico Drug Discovery Strategy Current issues in molecular biology, 2025
- Structural and Dynamics Insights into Melatonin Binding to MT1 Receptor Chembiochem : a European journal of chemical biology, 2026
- Computational and Molecular Dynamics Insights into the Antithrombotic Mechanism of Triterpenes Derived from Melaleuca bracteata var. Revolution Gold (Myrtaceae) Molecules (Basel, Switzerland), 2026
- Machine learning assisted in Silico discovery and optimization of small molecule inhibitors targeting the Nipah virus glycoprotein Scientific reports, 2025
- Converging XGboost Machine Learning and Molecular Docking Strategies to Identify Attractants for Ceratitis capitata: Molecular Characterization and Database Curation of Natural Ligands for In Vitro/In Vivo Tests Archives of insect biochemistry and physiology, 2025
- In-Silico Predictions of Drug Resistance in Lung Cancers With EGFR Mutation Proceedings of the Platform for Advanced Scientific Computing Conference, 2025
- A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1 Journal of computer-aided molecular design, 2013
- Computational insights into the protonation states of catalytic dyad in BACE1-acyl guanidine based inhibitor complex Journal of molecular graphics & modelling, 2016
- High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors Against Mac1 Domain of SARS-CoV-2 Nsp3 IEEE/ACM transactions on computational biology and bioinformatics, 2021
- Computational studies of potent covalent inhibitors on wild type or T790M/L858R mutant epidermal growth factor receptor European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences, 2020
- Quantum algorithms for biomolecular solutions of the satisfiability problem on a quantum machine IEEE transactions on nanobioscience, 2008
- Computational study on the affinity of potential drugs to SARS-CoV-2 main protease Journal of physics. Condensed matter : an Institute of Physics journal, 2022
- In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking Molecular informatics, 2021
- Structural distortions in molecular-based quantum cellular automata: a minimal model based study Physical chemistry chemical physics : PCCP, 2014
- Design of SARS-CoV-2 Main Protease Inhibitors Using Artificial Intelligence and Molecular Dynamic Simulations Molecules (Basel, Switzerland), 2022
- Spin qubits with electrically gated polyoxometalate molecules Nature nanotechnology, 2007
- Physical implementation of protected qubits Reports on progress in physics. Physical Society (Great Britain), 2012
- qTorch: The quantum tensor contraction handler PloS one, 2018
- Computational Insights on the Potential of Some NSAIDs for Treating COVID-19: Priority Set and Lead Optimization Molecules (Basel, Switzerland), 2021
- In silico tuning of binding selectivity for new SARS-CoV-2 main protease inhibitors Computer methods and programs in biomedicine, 2025
- Structural, Mechanistic, and Functional Insights into an Arthrobacter nicotinovorans Molybdenum Hydroxylase Involved in Nicotine Degradation Molecules (Basel, Switzerland), 2021
- Scalable photonic quantum computing assisted by quantum-dot spin in double-sided optical microcavity Optics express, 2013
- A coherence preservation control strategy in cavity QED based on classical quantum feedback TheScientificWorldJournal, 2013
- Novel and efficient techniques in the discovery of antioxidant peptides Critical reviews in food science and nutrition, 2024
- Application of Molecular Simulation Methods in Food Science: Status and Prospects Journal of agricultural and food chemistry, 2023
- Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4: Insight from Computational Studies Journal of chemical information and modeling, 2021
- Applications of molecular modeling to flavoproteins: Insights and challenges Methods in enzymology, 2019
- Exploring the Anticancer Potential of Semisynthetic Derivatives of 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus sp.: An In Silico Approach International journal of molecular sciences, 2024
- Catalytic Cycle of Haloalkane Dehalogenases Toward Unnatural Substrates Explored by Computational Modeling Journal of chemical information and modeling, 2017
- New factor Xa inhibitors based on 1,2,3,4-tetrahydroquinoline developed by molecular modelling Journal of molecular graphics & modelling, 2019
- Optimally combining dynamical decoupling and quantum error correction Scientific reports, 2013
- Discovery and identification of putative adenosine kinase inhibitors as potential anti-epileptic agents from structural insights Journal of biomolecular structure & dynamics, 2020
- Encoding universal computation in the ground states of Ising lattices Physical review. E, Statistical, nonlinear, and soft matter physics, 2012
- Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra Journal of magnetic resonance (San Diego, Calif. : 1997), 2012
- A parallel adaptive quantum genetic algorithm for the controllability of arbitrary networks PloS one, 2018
- Molecular Docking of Chiral Drug Enantiomers With Different Bioactivities Chirality, 2024
- In-silico driven design and development of spirobenzimidazo-quinazolines as potential DNA gyrase inhibitors Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, 2021
- The importance of employing computational resources for the automation of drug discovery Expert opinion on drug discovery, 2015
- Geometry of quantum computation with qutrits Scientific reports, 2013
- Computer-aided drug design to explore cyclodextrin therapeutics and biomedical applications Chemical biology & drug design, 2017
- Complex Rotation Quantum Dynamic Neural Networks (CRQDNN) using Complex Quantum Neuron (CQN): Applications to time series prediction Neural networks : the official journal of the International Neural Network Society, 2015
- Technical advances in molecular simulation since the 1980s Archives of biochemistry and biophysics, 2015
- Molecular Docking Study on Several Benzoic Acid Derivatives against SARS-CoV-2 Molecules (Basel, Switzerland), 2020
- Molecular Modeling Strategies of Cancer Multidrug Resistance Drug resistance updates : reviews and commentaries in antimicrobial and anticancer chemotherapy, 2021
- Multifaceted Computational Modeling in Glycoscience Chemical reviews, 2022
- Recent advances in computational methods for biosensor design Biotechnology and bioengineering, 2021
- Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 Journal of chemical information and modeling, 2020
- Metrology for Quantum Hardware Standardization -- Charting a Pathway: A Strategic Review arXiv (Cornell University), 2026
- Revolutionizing Drug Discovery: Quantum-Based Machine Learning Simulation for Tomorrow's Medicine 2023
- Quantum machine learning driven optimization of nutrient-hormone interactions for enhanced in vitro regeneration of common bean BMC Plant Biology, 2025
- NIR-quantum dots in biomedical imaging and their future iScience, 2021
- Quantum Machine Learning: Revolutionizing Preclinical Drug Development for Targeted Therapies 2023
- In Vitro Prostate Cancer Treatment via CRISPR‐Cas9 Gene Editing Facilitated by Polyethyleneimine‐Derived Graphene Quantum Dots Advanced Functional Materials, 2023
- Quantum AI for Drug Discovery and Material Science Adroid Conference Series Engineering and Technology, 2026
- Quantum Biotech and Internet of Virus Things: Towards a Theoretical Framework Applied System Innovation, 2021
- Gold nanoparticles and quantum dots for bioimaging Microscopy Research and Technique, 2010
- Near-infrared emitting graphene quantum dots synthesized from reduced graphene oxide for in vitro / in vivo / ex vivo bioimaging applications 2D Materials, 2021
- Control over the training performance of quantum state tomography with reservoir computing networks Cybernetics and Physics, 2024
- Development of quantum dots for use in surgical navigation Proceedings of SPIE, the International Society for Optical Engineering/Proceedings of SPIE, 2005
- Quantum dots in imaging, drug delivery and sensor applications International Journal of Nanomedicine, 2017
- Daunorubicin and gambogic acid coloaded cysteamine-CdTe quantum dots minimizing the multidrug resistance of lymphoma in vitro and in vivo International Journal of Nanomedicine, 2016
- In vitro antimicrobial and anticancer potentials of green synthesized luminescent carbon quantum dots derived from artichoke leaves Scientific Reports, 2025
- Quantum and Artificial Intelligence in Drugs and Pharmaceutics BioChem, 2026
- Brightness-equalized quantum dots Nature Communications, 2015
- Synthesis of CdTe quantum dot-conjugated CC49 and their application for in vitro imaging of gastric adenocarcinoma cells Nanoscale Research Letters, 2013
- Dosimetry in Micro-computed Tomography: a Review of the Measurement Methods, Impacts, and Characterization of the Quantum GX Imaging System Molecular Imaging and Biology, 2016
- Quantum technology: a beacon of light for next-generation healthcare Medical Lasers, 2023
- Ag 2 Te Quantum Dots as Contrast Agents for Near-Infrared Fluorescence and Computed Tomography Imaging ACS Applied Nano Materials, 2020
- A comprehensive review of quantum technologies for medical imaging Frontiers in Physics, 2026
- Quantum Machine Learning: Revolutionizing Drug Discovery 2023
- Detective quantum efficiency of photon-counting CdTe and Si detectors for computed tomography: a simulation study Journal of medical imaging, 2020
- Quantum Embedding of Non-local Quantum Many-body Interactions in Prototypal Anti-tumor Vaccine Metalloprotein on Near Term Quantum Computing Hardware arXiv (Cornell University), 2024
- Chapter 12: Artificial Intelligence and Quantum Computing for the Design of Novel Kisspeptin-10 Analogues and Their Experimental Evaluation in Cervical Cancer Cells 2026
- Quantum Information Technology and the Law Perspectives in law, business and innovation, 2026
