Michel Delamar - Related publications

Affiliations: 
Chemistry Université Paris 7 Diderot 
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50 most relevant papers in past 60 days:
Year Citation  Score
2021 Boz E, Stein M. Accurate Receptor-Ligand Binding Free Energies from Fast QM Conformational Chemical Space Sampling. International Journal of Molecular Sciences. 22. PMID 33802920 DOI: 10.3390/ijms22063078   
2021 Juber S, Wingbermühle S, Nuernberger P, Clever GH, Schäfer LV. Thermodynamic driving forces of guest confinement in a photoswitchable cage. Physical Chemistry Chemical Physics : Pccp. 23: 7321-7332. PMID 33876092 DOI: 10.1039/d0cp06495e   
2021 Teli MK, Kumar S, Yadav DK, Kim MH. In silico identification of prolyl hydroxylase inhibitor by per-residue energy decomposition-based pharmacophore approach. Journal of Cellular Biochemistry. PMID 33871074 DOI: 10.1002/jcb.29933   
2021 Sharma J, Bhardwaj VK, Das P, Purohit R. Plant-based analogues identified as potential inhibitor against tobacco mosaic virus: A biosimulation approach. Pesticide Biochemistry and Physiology. 175: 104858. PMID 33993976 DOI: 10.1016/j.pestbp.2021.104858   
2021 Vasilakaki S, Kraml J, Schauperl M, Liedl KR, Kokotos G. Hydration thermodynamics of cytosolic phospholipase A GIVA predict its membrane-associated parts and its highly hydrated binding site. Journal of Biomolecular Structure & Dynamics. 39: 953-959. PMID 32085688 DOI: 10.1080/07391102.2020.1733665   
2021 Forouzesh N, Mishra N. An Effective MM/GBSA Protocol for Absolute Binding Free Energy Calculations: A Case Study on SARS-CoV-2 Spike Protein and the Human ACE2 Receptor. Molecules (Basel, Switzerland). 26. PMID 33923909 DOI: 10.3390/molecules26082383   
2021 Vanga SR, Åqvist J, Hallberg A, Gutiérrez-de-Terán H. Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-Based Inhibitors. Frontiers in Molecular Biosciences. 8: 625274. PMID 33869280 DOI: 10.3389/fmolb.2021.625274   
2021 Somboon T, Mahalapbutr P, Sanachai K, Maitarad P, Lee VS, Hannongbua S, Rungrotmongkol T. Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease. Journal of Molecular Liquids. 322: 114999. PMID 33518853 DOI: 10.1016/j.molliq.2020.114999   
2021 Sahu SN, Satpathy SS, Mohanty C, Pattanayak SK. Computational study to evaluate the potency of phytochemicals in and the impact of point mutation on cyclin-dependent kinase 2-associated protein 1. Journal of Biomolecular Structure & Dynamics. 1-15. PMID 33876720 DOI: 10.1080/07391102.2021.1914169   
2021 Panel N, Villa F, Opuu V, Mignon D, Simonson T. Computational Design of PDZ-Peptide Binding. Methods in Molecular Biology (Clifton, N.J.). 2256: 237-255. PMID 34014526 DOI: 10.1007/978-1-0716-1166-1_14   
2021 Zaman N, Azam SS. From normal to competo-allosteric regulation: insights into the binding pattern dynamics of DSPI protein of . Journal of Biomolecular Structure & Dynamics. 39: 538-557. PMID 31903856 DOI: 10.1080/07391102.2020.1711805   
2021 Zia M, Muhammad S, Shafiq-urRehman, Bibi S, Abbasi SW, Al-Sehemi AG, Chaudhary AR, Bai FQ. Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies. Bioorganic & Medicinal Chemistry Letters. 43: 128079. PMID 33940136 DOI: 10.1016/j.bmcl.2021.128079   
2021 Wang Z, Chen T, Liu H, Zhao XL, Hu WB, Yang H, Liu YA, Wen K. Pillar[5]arene-Derived -Functionalized Molecular Tube for Mimicking Protein-Ligand Interactions. The Journal of Organic Chemistry. PMID 33872006 DOI: 10.1021/acs.joc.1c00314   
2021 Ge Y, Zhang S, Erdelyi M, Voelz VA. Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2. Journal of Chemical Information and Modeling. PMID 33905247 DOI: 10.1021/acs.jcim.1c00029   
2021 Ibrahim MAA, Badr EAA, Abdelrahman AHM, Almansour NM, Shawky AM, Mekhemer GAH, Alrumaihi F, Moustafa MF, Atia MAM. Prospective Drug Candidates as Human Multidrug Transporter ABCG2 Inhibitors: an In Silico Drug Discovery Study. Cell Biochemistry and Biophysics. 79: 189-200. PMID 33954893 DOI: 10.1007/s12013-021-00985-y   
2021 Saravanan K, Karthikeyan S, Sugarthi S, Stephen AD. Binding studies of known molecules with acetylcholinesterase and bovine serum albumin: A comparative view. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 259: 119856. PMID 33979725 DOI: 10.1016/j.saa.2021.119856   
2021 Krishna S, Kumar SB, Murthy TPK, Murahari M. Structure-based design approach of potential BCL-2 inhibitors for cancer chemotherapy. Computers in Biology and Medicine. 134: 104455. PMID 33962088 DOI: 10.1016/j.compbiomed.2021.104455   
2021 Poonan P, Agoni C, Soliman M. Dual-Knockout of Mutant Isocitrate Dehydrogenase 1 and 2 Subtypes towards Glioma Therapy: Structural Mechanistic insights on the role of Vorasidenib. Chemistry & Biodiversity. PMID 33982420 DOI: 10.1002/cbdv.202100110   
2021 Prabhu D, Rajamanikandan S, Sureshan M, Jeyakanthan J, Saraboji K. Modelling studies reveal the importance of the C-terminal inter motif loop of NSP1 as a promising target site for drug discovery and screening of potential phytochemicals to combat SARS-CoV-2. Journal of Molecular Graphics & Modelling. 106: 107920. PMID 33933885 DOI: 10.1016/j.jmgm.2021.107920   
2021 Tu G, Fu T, Yang F, Yang J, Zhang Z, Yao X, Xue W, Zhu F. Understanding the Polypharmacological Profiles of Triple Reuptake Inhibitors by Molecular Simulation. Acs Chemical Neuroscience. PMID 33977725 DOI: 10.1021/acschemneuro.1c00127   
2021 Williams AH, Zhan CG. Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates. The Journal of Physical Chemistry. B. PMID 33881861 DOI: 10.1021/acs.jpcb.1c00869   
2021 Furlan V, Bren U. Insight into Inhibitory Mechanism of PDE4D by Dietary Polyphenols Using Molecular Dynamics Simulations and Free Energy Calculations. Biomolecules. 11. PMID 33806914 DOI: 10.3390/biom11030479   
2021 Saha JK, Raihan MJ. The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2. Structural Chemistry. 1-8. PMID 33867777 DOI: 10.1007/s11224-021-01776-0   
2021 Du S, Hu X, Li M, Jiang X, Xu X, Cheng J, Qian X. Discovery of novel iminosydnone compounds with insecticidal activities based on the binding mode of triflumezopyrim. Bioorganic & Medicinal Chemistry Letters. 128120. PMID 34015502 DOI: 10.1016/j.bmcl.2021.128120   
2021 Bhowmick S, Saha A, Osman SM, Alasmary FA, Almutairi TM, Islam MA. Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach. Molecular Diversity. PMID 33844135 DOI: 10.1007/s11030-021-10214-6   
2021 Pattanayak BS, Dehury B, Priyadarshinee M, Jha S, Beuria TK, Soren D, Mallick BC. Kanamycin-Mediated Conformational Dynamics of Outer Membrane Protein TolC. Frontiers in Molecular Biosciences. 8: 636286. PMID 33937327 DOI: 10.3389/fmolb.2021.636286   
2021 Yan J, Sun S, Zhang W, Li P, Zheng Z. Combined scaffold hopping, molecular screening with dynamic simulation to screen potent CRBN ligands. Journal of Cellular Biochemistry. PMID 33938033 DOI: 10.1002/jcb.29941   
2021 Sepay N, Saha PC, Shahzadi Z, Chakraborty A, Halder UC. A crystallography-based investigation of weak interactions for drug design against COVID-19. Physical Chemistry Chemical Physics : Pccp. 23: 7261-7270. PMID 33876086 DOI: 10.1039/d0cp05714b   
2021 Ali MS, Muthukumaran J, Jain M, Al-Lohedan HA, Farah MA, Alsowilem OI. Experimental and computational investigation on the binding of anticancer drug gemcitabine with bovine serum albumin. Journal of Biomolecular Structure & Dynamics. 1-14. PMID 33998966 DOI: 10.1080/07391102.2021.1924270   
2021 Daems E, Dewaele D, Barylyuk K, De Wael K, Sobott F. Aptamer-ligand recognition studied by native ion mobility-mass spectrometry. Talanta. 224: 121917. PMID 33379118 DOI: 10.1016/j.talanta.2020.121917   
2021 Schumacher S, Dedden D, Nunez RV, Matoba K, Takagi J, Biertümpfel C, Mizuno N. Structural insights into integrin αβ opening by fibronectin ligand. Science Advances. 7. PMID 33962943 DOI: 10.1126/sciadv.abe9716   
2021 de Medeiros AF, de Souza BBP, Coutinho LP, Murad AM, Dos Santos PIM, Monteiro NKV, Santos EAD, Maciel BLL, de Araújo Morais AH. Structural insights and molecular dynamics into the inhibitory mechanism of a Kunitz-type trypsin inhibitor from L. Journal of Enzyme Inhibition and Medicinal Chemistry. 36: 480-490. PMID 33491503 DOI: 10.1080/14756366.2021.1876686   
2021 Zhu Y, Huang C, Su M, Ge Z, Gao L, Shi Y, Wang X, Chen J. Characterization of amino acid residues of T-cell receptors interacting with HLA-A*02-restricted antigen peptides. Annals of Translational Medicine. 9: 495. PMID 33850892 DOI: 10.21037/atm-21-835   
2021 Kröger P, Shanmugaratnam S, Ferruz N, Schweimer K, Höcker B. A comprehensive binding study illustrates ligand recognition in the periplasmic binding protein PotF. Structure (London, England : 1993). 29: 433-443.e4. PMID 33406388 DOI: 10.1016/j.str.2020.12.005   
2021 Almeida BC, Kaczmarek JA, Figueiredo PR, Prather KLJ, Carvalho ATP. Transcription factor allosteric regulation through substrate coordination to zinc. Nar Genomics and Bioinformatics. 3: lqab033. PMID 33987533 DOI: 10.1093/nargab/lqab033   
2021 Shao G, Bao J, Pan X, He X, Qi Y, Zhang JZH. Analysis of the Binding Modes of the First- and Second-Generation Antiandrogens with respect to F876L Mutation. Chemical Biology & Drug Design. PMID 33905591 DOI: 10.1111/cbdd.13848   
2021 Chowdhury R, Adury VSS, Vijay A, Singh RK, Mukherjee A. Atomistic de-novo inhibitor generation guided drug repurposing for SARS-CoV-2 spike protein with free energy validation by well-tempered metadynamics. Chemistry, An Asian Journal. PMID 33949124 DOI: 10.1002/asia.202100268   
2021 Watanabe K, Watanabe C, Honma T, Tian YS, Kawashima Y, Kawashita N, Takagi T, Fukuzawa K. Intermolecular Interaction Analyses on SARS-CoV-2 Spike Protein Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/Peptide Using Fragment Molecular Orbital Calculation. The Journal of Physical Chemistry Letters. 4059-4066. PMID 33881894 DOI: 10.1021/acs.jpclett.1c00663   
2021 Kılıç S, Andaç M, Denizli A. Binding modes of cibacron blue with albumin in affinity chromatography using docking tools. International Journal of Biological Macromolecules. 183: 110-118. PMID 33915211 DOI: 10.1016/j.ijbiomac.2021.04.142   
2021 Souza PCT, Limongelli V, Wu S, Marrink SJ, Monticelli L. Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations. Frontiers in Molecular Biosciences. 8: 657222. PMID 33855050 DOI: 10.3389/fmolb.2021.657222   
2021 Rocha REO, Chaves EJF, Fischer PHC, Costa LSC, Grillo IB, da Cruz LEG, Guedes FC, da Silveira CH, Scotti MT, Camargo AD, Machado KS, Werhli AV, Ferreira RS, Rocha GB, de Lima LHF. A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers. Journal of Biomolecular Structure & Dynamics. 1-21. PMID 33970798 DOI: 10.1080/07391102.2021.1924271   
2021 Cheng J, Chen M, Wang S, Liang T, Chen H, Chen CJ, Feng Z, Xie XQ. Binding Characterization of Agonists and Antagonists by MCCS: A Case Study from Adenosine A Receptor. Acs Chemical Neuroscience. PMID 33856784 DOI: 10.1021/acschemneuro.1c00082   
2021 Koulgi S, Jani V, Uppuladinne V N M, Sonavane U, Joshi R. Natural plant products as potential inhibitors of RNA dependent RNA polymerase of Severe Acute Respiratory Syndrome Coronavirus-2. Plos One. 16: e0251801. PMID 33984041 DOI: 10.1371/journal.pone.0251801   
2021 Albuquerque AO, da Silva Junior HC, Sartori GR, Martins da Silva JH. Computationally-obtained structural insights into the molecular interactions between Pidilizumab and binding partners DLL1 and PD-1. Journal of Biomolecular Structure & Dynamics. 1-13. PMID 33559526 DOI: 10.1080/07391102.2021.1885492   
2021 Nemat SJ, Van den Eynden D, Deblock L, Heilmann M, Köster JM, Parvizian M, Tiefenbacher K, De Roo J. Resorcin[4]arene-based multidentate phosphate ligands with superior binding affinity for nanocrystal surfaces. Chemical Communications (Cambridge, England). 57: 4694-4697. PMID 33977984 DOI: 10.1039/d1cc00223f   
2021 Oliva R, Mukherjee S, Winter R. Unraveling the binding characteristics of small ligands to telomeric DNA by pressure modulation. Scientific Reports. 11: 9714. PMID 33958702 DOI: 10.1038/s41598-021-89215-2   
2021 Shadfar Z, Yahiaoui O, Collier TA, Fallon T, Allison JR. Illustration of a computational pipeline for evaluating cyclodextrin host-guest complex formation through conformational capture of bullvalene. The Journal of Chemical Physics. 154: 154105. PMID 33887942 DOI: 10.1063/5.0045115   
2021 Kim K, Kirby TW, Perera L, London RE. Phosphopeptide interactions of the Nbs1 N-terminal FHA-BRCT1/2 domains. Scientific Reports. 11: 9046. PMID 33907233 DOI: 10.1038/s41598-021-88400-7   
2021 Tang P, Liu Y, Gao Y, Wang Y, Zhang H, Liu Y, Wu D. Molecular simulation, characteristics and mechanism of thermal-responsive acetylated amylose V-type helical complexes. Journal of Materials Chemistry. B. 9: 3389-3400. PMID 33881436 DOI: 10.1039/d1tb00102g   
2021 Bapli A, Chatterjee A, Gautam RK, Jana R, Seth D. Modulation of the Protein-Ligand Interaction in the Presence of Graphene Oxide: a Detailed Spectroscopic Study. Langmuir : the Acs Journal of Surfaces and Colloids. 37: 5034-5048. PMID 33847123 DOI: 10.1021/acs.langmuir.1c00534