Integrated virtual screening, machine learning and molecular dynamics identify novel phytochemical FabI inhibitors against MRSA
Date unavailable
← Back to Journals
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- Publisher:
- Elsevier
- ISSN:
- 1093-3263
- Category:
- MATHEMATICAL & COMPUTATIONAL BIOLOGY
- Impact factor:
- 2.7
Feed status
20 parsed articles
Last update: Not fetched
Latest articles
Molecular dynamics simulations to investigate Mycobacterium tuberculosis DNA-gyrase-fluoroquinolone complexes
Date unavailable
Probing gold cluster- Purine nucleobase interactions in aqueous environment: Insights from quantum mechanics and molecular simulation
Date unavailable
Decoding structural and dynamic determinants of Tropifexor-FXR binding: A comprehensive computational analysis
Date unavailable
Molecular Encapsulation of Hydroxychloroquine by Cucurbit[n]urils: A Combined Molecular Dynamics and Quantum Chemical Studies
Date unavailable
Computational identification of marine-derived inhibitors of Cyclophilin D and Protease-Activated Receptor-1 for the treatment of ischemic disease
Date unavailable
Mutation-driven adaptation of ACE2–RBD binding revealed by integrative molecular dynamics analysis
Date unavailable
Heavy icosagens embedded in a plane of lithium: Can multicentric bonding reinforce planarity?
Date unavailable
Multi-representation machine learning approaches for screening aurora kinases A & B inhibitors and insights from structural alerts
Date unavailable
Interaction of amino acids and DNA nucleobases with copper: a comparative theoretical study
Date unavailable
Structure-Based Drug Design of Sanguinarine Derivatives Targeting Babesia microti Lactate Dehydrogenase through Computational Approaches
Date unavailable
Modeling the structural, magnetic, electronic, optical and mechanical performance in Ca<sub>3</sub>XH<sub>8</sub> (X= Cr, Mn and Fe) hydrides for hydrogen storage application
Date unavailable
Structure-based pharmacophore modeling and 3D-QSAR analysis toward the discovery of novel PAK1 inhibitors for the treatment of colorectal cancer
Date unavailable
Identification of Novel Quinoxaline Linked Oxadiazole Derivatives as α-Glucosidase Inhibitors through Homology Modelling Based <em>In Silico</em> Screening and <em>In Vitro</em> Evaluation
Date unavailable
Computational investigation of diphenyl sulfone based thermally activated delayed fluorescence materials and their optoelectronic properties
Date unavailable
Elucidating the structural basis of Fgd1-mediated resistance to Delamanid in <em>Mycobacterium tuberculosis</em>
Date unavailable
Electrocatalytic potentials of biochars derived from <em>Dioscorea bulbifera</em> peel for hydrogen evolution reactions− experimental and tight binding quantum chemical study
Date unavailable
Mechanistic DFT insights into the formation of high valent non-heme iron-oxo oxidants: Identifying the active oxidant for the epoxidation of alkene
Date unavailable
Role of surface terminations in enhancing CrTe<sub>2</sub> MXene performance for LIBs
Date unavailable
Inhibitory potential of <em>Morus alba</em> leaf extract and its phytoconstituent against SARS-CoV-2 main protease: An integrative <em>in silico</em> and <em>in vitro</em> analysis
Date unavailable