Browse studies, page 659
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- Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine Journal of biomolecular structure & dynamics, 2023
- The MM2QM tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanics Journal of computational chemistry, 2013
- De novo design of novel spike glycoprotein inhibitors using e-pharmacophore modeling, molecular hybridization, ADMET, quantum mechanics and molecular dynamics studies for COVID-19 Pakistan journal of pharmaceutical sciences, 2022
- Binding affinities of the farnesoid X receptor in the D3R Grand Challenge 2 estimated by free-energy perturbation and docking Journal of computer-aided molecular design, 2018
- Known compounds and new lessons: structural and electronic basis of flavonoid-based bioactivities Journal of biomolecular structure & dynamics, 2020
- Investi̇gati̇on of pyrazoly derivatives schi̇ff base li̇gands and thei̇r metal complexes used as anti-cancer drug Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020
- Improving the activity of Trichoderma reesei cel7B through stabilizing the transition state Biotechnology and bioengineering, 2016
- Exploring CIP2A modulators using multiple molecular modeling approaches Journal of biomolecular structure & dynamics, 2022
- Detailed quantum mechanical studies on bioactive benzodiazepine derivatives and their adsorption over graphene sheets Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020
- QM/MM simulations provide insight into the mechanism of bioluminescence triggering in ctenophore photoproteins PloS one, 2017
- Refined models of New Delhi metallo-beta-lactamase-1 with inhibitors: an QM/MM modeling study Journal of biomolecular structure & dynamics, 2016
- Theoretical Calculations, Docking, and Experimental Evaluation of Nanotube Surface Antimicrobial Activity Acta chimica Slovenica, 2025
- Supercomputer investigation of the protein-ligand system low-energy minima Biomeditsinskaia khimiia, 2015
- Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method Journal of computer-aided molecular design, 2018
- Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines Current computer-aided drug design, 2013
- Estimating the binding energetics of reversible covalent inhibitors of the SARS-CoV-2 main protease: an in silico study Physical chemistry chemical physics : PCCP, 2022
- Investigating the molecular mechanism of hydroxylated bromdiphenyl ethers to inhibit the thyroid hormone sulfotransferase SULT1A1 Chemosphere, 2021
- Ligand-based pharmacophore modelling and screening of DNA minor groove binders targeting Staphylococcus aureus Journal of molecular recognition : JMR, 2014
- Mechanisms of Deamidation of Asparagine Residues and Effects of Main-Chain Conformation on Activation Energy International journal of molecular sciences, 2020
- Enantiorecognition in a multi-component environment Physical chemistry chemical physics : PCCP, 2025
- The inhibitory performance of flavonoid cyanidin-3-sambubiocide against H274Y mutation in H1N1 influenza virus Journal of biomolecular structure & dynamics, 2018
- Molecular dynamics and QM/MM-based 3D interaction analyses of cyclin-E inhibitors Journal of molecular modeling, 2013
- Molecular investigation of artificial and natural sweeteners as potential anti-inflammatory agents Journal of biomolecular structure & dynamics, 2022
- Blind prediction of charged ligand binding affinities in a model binding site Journal of molecular biology, 2013
- Pharmacophore modeling, multiple docking, and molecular dynamics studies on Wee1 kinase inhibitors Journal of biomolecular structure & dynamics, 2019
- Implementing QM in docking calculations: is it a waste of computational time? Drug discovery today, 2017
- Molecular docking, spectroscopic studies and quantum calculations on nootropic drug Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014
- Molecular docking, quantum chemical computational and vibrational studies on bicyclic heterocycle "6-nitro-2,3-dihydro-1,4-benzodioxine": Anti-cancer agent Computational biology and chemistry, 2020
- Theoretical and Molecular Docking Study of Ketoconazole on Heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin as Chiral Selector Chirality, 2016
- Structural, spectroscopic, molecular docking, ADME, molecular dynamics studies of Val-Trp dipeptide Journal of biomolecular structure & dynamics, 2023
- Quantum Mechanics-Based Fast and Reliable Prediction of Binding Pose Structures The journal of physical chemistry. B, 2024
- Extrapolation of phenolic compounds as multi-target agents against cancer and inflammation Journal of biomolecular structure & dynamics, 2019
- Interactions between trans-resveratrol and CpLIP2 lipase/acyltransferase: Evidenced by fluorescence and in silico Food chemistry, 2020
- Molecular Dynamics Protocols for the Study of Cyclodextrin Drug Delivery Systems Methods in molecular biology (Clifton, N.J.), 2021
- Deep analysis of N-cadherin/ADH-1 interaction: a computational survey Journal of biomolecular structure & dynamics, 2019
- Structural and spectral analysis of anticancer active cyclo(Ala-His) dipeptide Journal of biomolecular structure & dynamics, 2022
- Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges Journal of computer-aided molecular design, 2018
- Prediction of Protein-compound Binding Energies from Known Activity Data: Docking-score-based Method and its Applications Molecular informatics, 2018
- Identification of novel Nicotinamide Phosphoribosyltransferase (NAMPT) inhibitors using computational approaches Journal of biomolecular structure & dynamics, 2018
- In silico identification of a prognostic gene signature and virtual screening for hepatocellular carcinoma Computational biology and chemistry, 2026
- Catalytic Descriptors to Investigate Catalytic Power in the Reaction of Haloalkane Dehalogenase Enzyme with 1,2-Dichloroethane International journal of molecular sciences, 2021
- Theoretical Insights into Imidazolidine Oxidation of Imidacloprid by Cytochrome P450 3A4 Journal of molecular graphics & modelling, 2018
- Infrared spectrum, NBO, HOMO-LUMO, MEP and molecular docking studies (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015
- Papaya Leaf Extracts as Potential Dengue Treatment: An In-Silico Study International journal of molecular sciences, 2022
- In Silico Identification of JMJD3 Demethylase Inhibitors Journal of chemical information and modeling, 2018
- Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity Chemical research in toxicology, 2021
- Vibrational spectroscopic and molecular docking study of (2E)-N-(4-chloro-2-oxo-1,2-dihydroquinolin-3-yl)-3-phenylprop-2-enamide Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2015
- Applicability evaluation of advanced processes for elimination of neurophysiological activity of antidepressant fluoxetine Chemosphere, 2018
- Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease Journal of biomolecular structure & dynamics, 2021
- Computational Molecular Modeling Studies of Some Mycobacterium Tuberculosis Alanine Racemase Inhibitors Acta chimica Slovenica, 2022
- Structural Basis and Mechanism of Chiral Benzedrine Molecules Interacting With Third Dopamine Receptor Chirality, 2016
- Reaction profiling of a set of acrylamide-based human tissue transglutaminase inhibitors Journal of molecular graphics & modelling, 2018
- Computational Approaches to Matrix Metalloprotease Drug Design Methods in molecular biology (Clifton, N.J.), 2017
- Halogenated derivatives of methotrexate as human dihydrofolate reductase inhibitors in cancer chemotherapy Journal of biomolecular structure & dynamics, 2020
- Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning Bioinformatics (Oxford, England), 2020
- Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method Methods in molecular biology (Clifton, N.J.), 2018
- Enantioseparation, Stereochemical Assignment and Chiral Recognition Mechanism of Sulfoxide-Containing Drugs Molecules (Basel, Switzerland), 2018
- In silico exploration of disulfide derivatives of Ferula foetida oleo-gum (Covexir®) as promising therapeutics against SARS-CoV-2 Computers in biology and medicine, 2022
- Computational studies of the binding mechanisms of fullerenes to human serum albumin Journal of molecular modeling, 2015
- Novel and potent inhibitors for dihydropteroate synthase of Helicobacter pylori Journal of receptor and signal transduction research, 2020
- Amine-Reactive BODIPY Dye: Spectral Properties and Application for Protein Labeling Molecules (Basel, Switzerland), 2022
- Carbohydrate-protein interactions: molecular modeling insights Advances in carbohydrate chemistry and biochemistry, 2014
- Computational Simulations to Guide Enzyme-Mediated Prodrug Activation International journal of molecular sciences, 2020
- Extrapolation of hydroxytyrosol and its analogues as potential anti-inflammatory agents Journal of biomolecular structure & dynamics, 2021
- Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers Chemistry (Weinheim an der Bergstrasse, Germany), 2022
- In silico trials to design potent inhibitors against matrilysin (MMP-7) Journal of biomolecular structure & dynamics, 2022
- Structural and Electronic Factors Influencing the Selective Inhibition of COX-2 Mini reviews in medicinal chemistry, 2016
- Predictive QM/MM Modeling of Modulations in Protein-Protein Binding by Lysine Methylation Journal of molecular biology, 2021
- Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge Future medicinal chemistry, 2019
- Quantum Computational Investigation of (E)-1-(4-methoxyphenyl)-5-methyl-N'-(3-phenoxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide Molecules (Basel, Switzerland), 2022
- Structure and Computational Studies of New Sulfonamide Compound: {(4-nitrophenyl)sulfonyl}tryptophan Molecules (Basel, Switzerland), 2022
- Mutagenicity of heteroaromatic amines: Computational study on the influence of methyl substituents Journal of molecular graphics & modelling, 2016
- Logical design of anti-prion agents using NAGARA. Biochemical and biophysical research communications, 2016
- Binding free energy estimation for protein-ligand complex based on MM-PBSA with various partial charge models Current pharmaceutical design, 2013
- Photosynthetic Quantum Yield Dynamics: From Photosystems to Leaves The Plant Cell, 2012
- Quantum Coherence in (Brain) Microtubules and Efficient Energy and Information Transport Journal of Physics Conference Series, 2011
- Real-Time Optical Imaging Using Quantum Dot and Related Nanocrystals Nanomedicine, 2010
- Photothermal therapy using graphene quantum dots APL Bioengineering, 2023
- Engineering γ-graphyne quantum dots for photoactive applications and in vitro bioimaging Physica Scripta, 2025
- Synthesis and analysis of cerium-containing carbon quantum dots for bioimaging in vitro Nanosystems Physics Chemistry Mathematics, 2022
- Biocompatible Magnetofluorescent Probes: Luminescent Silicon Quantum Dots Coupled with Superparamagnetic Iron(III) Oxide ACS Nano, 2010
- Cell Microtubules as Cavities: Quantum Coherence and Energy Transfer? arXiv (Cornell University), 2000
- Carbon quantum dot–NO photoreleaser nanohybrids for two-photon phototherapy of hypoxic tumors Chemical Communications, 2014
- Quantum DNA Swarms: In-Vitro Validation and Kinesin-DSD Experimental Protocols for Room-Temperature Phonon Bubbles Zenodo (CERN European Organization for Nuclear Research), 2026
- Quantum Annealing Continuous Optimisation in Renewable Energy arXiv (Cornell University), 2021
- In vitro and in vivo toxicological evaluation of carbon quantum dots originating from Spinacia oleracea Heliyon, 2023
- Ultrasmall Quantum Dots: A Tool for in Vitro and in Vivo Fluorescence Imaging Journal of Physics Conference Series, 2017
- Impacts of quantum dots in molecular detection and bioimaging of cancer Bioimpacts, 2014
- In-vitro analysis of Quantum Molecular Resonance effects on human mesenchymal stromal cells PLoS ONE, 2018
- Probing Enzymatic Activity by Combining Luminescent Quantum Dots, Gold Nanoparticles, and Energy Transfer 2017
- Application of Quantum Dots as Probes for Correlative Fluorescence, Conventional, and Energy-filtered Transmission Electron Microscopy Journal of Histochemistry & Cytochemistry, 2004
- CdSe/ZnS Quantum Dots’ Impact on In Vitro Actin Dynamics International Journal of Molecular Sciences, 2024
- Liver Toxicity of Cadmium Telluride Quantum Dots (CdTe QDs) Due to Oxidative Stress in Vitro and in Vivo International Journal of Molecular Sciences, 2015
- A New Nanobiosensor for Glucose with High Sensitivity and Selectivity in Serum Based on Fluorescence Resonance Energy Transfer (FRET) between CdTe Quantum Dots and Au Nanoparticles Chemistry - A European Journal, 2008
- Inhibition sensitivity of in vitro firefly bioluminescence quantum yields to Zn2+ and Cd2+ concentrations in aqueous solutions Photochemistry and Photobiology, 2024
- Homogeneous FRET immunoassay based on lanthanides to quantum dots energy transfer Proceedings of SPIE, the International Society for Optical Engineering/Proceedings of SPIE, 2007
- Evaluating the in vitro and in vivo effects of carvacrol zinc oxide quantum dots in breast cancer Journal of Biomaterials Science Polymer Edition, 2024
- Application of Quantum Dots to in Vitro and in Vivo pH Detection Royal Society of Chemistry eBooks, 2023
- In-vitro cellular interaction of quantum dots and silicone surfaces Arrow@dit (Dublin Institute of Technology), 2011
- Quantum Dot-Based Nanosensors for In Vitro Detection of Mycobacterium tuberculosis Nanomaterials, 2024
