共 30 条
- [21] An integrated computational approach of molecular dynamics simulations, receptor binding studies and pharmacophore mapping analysis in search of potent inhibitors against tuberculosisJOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2018, 83 : 17 - 32Agarwal, ShivangiVerma, EktaKumar, VivekLall, NamritaSau, SamareshIyer, Arun K.Kashaw, Sushil K.
- [22] Theoretical Insight into the Library Screening Approach for Binding of Intermolecular G-Quadruplex RNA and Small Molecules through Docking and Molecular Dynamics Simulation StudiesJOURNAL OF PHYSICAL CHEMISTRY B, 2021, 125 (21): : 5489 - 5501Roy, SomaAli, AsfaBhattacharya, Santanu
- [23] Instigating the in vitro antidiabetic activity of new tridentate Schiff base ligand appended M(II) complexes: From synthesis, structural characterization, quantum computational calculations to molecular docking, and molecular dynamics simulation studiesAPPLIED ORGANOMETALLIC CHEMISTRY, 2023, 37 (04)Deswal, YogeshAsija, SonikaTufail, AishaDubey, AmitDeswal, LaxmiKumar, NareshSaroya, SoniaKirar, Jagat SinghGupta, Neeraj Mohan
- [24] Molecular interactions of agonist and inverse agonist ligands at serotonin 5-HT2C G protein-coupled receptors: computational ligand docking and molecular dynamics studies validated by experimental mutagenesis resultsMOLECULAR PHYSICS, 2015, 113 (3-4) : 348 - 358Cordova-Sintjago, Tania C.Liu, YueBooth, Raymond G.
- [26] Aromatic interactions impact ligand binding and function at serotonin 5-HT2C G protein-coupled receptors: receptor homology modelling, ligand docking, and molecular dynamics results validated by experimental studiesMOLECULAR PHYSICS, 2014, 112 (3-4) : 398 - 407Cordova-Sintjago, TaniaVilla, NancyFang, LijuanBooth, Raymond G.
- [27] A novel pyrazole derivative as COVID-19 main protease inhibitor: Synthesis, quantum computational studies, pharmacokinetic properties, drug likeness, molecular docking and dynamics simulation; a CADD approachCHEMICAL PHYSICS IMPACT, 2024, 8Rekharani, D.Shivalingegowda, NaveenMaheshaUrs, M. V. DeepaChethan, B. S.Krishnappagowda, Lokanath Neratur
- [28] Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictionsBeni-Suef University Journal of Basic and Applied Sciences, 11Mustapha AbdullahiAdamu UzairuGideon Adamu ShallangwaPaul Andrew MamzaMuhammad Tukur Ibrahim
- [29] Computational modelling studies of some 1,3-thiazine derivatives as anti-influenza inhibitors targeting H1N1 neuraminidase via 2D-QSAR, 3D-QSAR, molecular docking, and ADMET predictionsBENI-SUEF UNIVERSITY JOURNAL OF BASIC AND APPLIED SCIENCES, 2022, 11 (01)Abdullahi, MustaphaUzairu, AdamuShallangwa, Gideon AdamuMamza, Paul AndrewIbrahim, Muhammad Tukur
- [30] A molecular modelling approach to understand the effect of co-evolutionary mutations (V344M, I354L) identified in the PB2 subunit of influenza A 2009 pandemic H1N1 virus on m7GTP ligand bindingJOURNAL OF GENERAL VIROLOGY, 2016, 97 : 1785 - 1796Bhoye, DipaliBehera, Abhisek KumarCherian, Sarah S.