Results 1 to 10 of about 277,604 (297)
Graphics processing unit accelerated coarse-grained protein-protein docking [PDF]
, 2011 Includes abstract.Includes bibliographical references (leaves [187]-202).In this work, we describe a Graphics processing unit (GPU) implementation of the Kim-Hummer coarse-grained model for protein docking simulations, using a Replica Exchange Monte ...
Tunbridge, Dr Ian +1 more
core
Benchmarking Sets for Molecular Docking [PDF]
Journal of Medicinal Chemistry, 2006 Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias, decoys should resemble ligands physically, so that enrichment is not simply a separation of gross features, yet be chemically distinct from them, so that they are unlikely to be binders.
Niu, Huang +2 more
openaire +2 more sources
Drug Design, Development and Therapy, 2020 Hassan Dana, 1, 2,* Ghanbar Mahmoodi Chalbatani, 1,* Elahe Gharagouzloo, 1 Seyed Rouhollah Miri, 1 Fereidoon Memari, 1 Reza Rasoolzadeh, 3 Mohammad Reza Zinatizadeh, 3 Peyman Kheirandish Zarandi, 3 Vahid Marmari 2 1Cancer Research Center, Cancer ...
Dana H +8 more
doaj
Journal of Advanced Pharmaceutical Technology & Research, 2021 The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and ...
Dian Triwahyuningtyas +4 more
doaj +1 more source
Docking and QSAR Studies of Camptothecin Derivatives as Inhibitor of DNA Topoisomerase-I
, 2011 Camptothecin (CPT) is a cytotoxic quinoline alkaloid which inhibits the DNA enzyme Topoisomerase-I (Topo-I) and has shown remarkable anticancer activity in preliminary clinical trials. The major limitation is its low solubility and high adverse reaction.
Feroz Khan +5 more
core +1 more source
A new protein-ligand docking software with an improved method of molecular conformation optimization
, 2023 We study methods of non-linear global optimization in the problem of molecular docking and present a new implementation of protein-ligand docking and preparation of molecules for docking in a new open source software Hess.
Rafael, Temirgaliev, Dmitry, Pavlov
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Munc 18-1 Protein Molecules Move between Membrane Molecular Depots Distinct from Vesicle Docking Sites [PDF]
, 2013 Four evolutionarily conserved proteins are required for mammalian regulated exocytosis: three SNARE proteins, syntaxin, SNAP-25, and synaptobrevin, and the SM protein, Munc18-1. Here, using single-molecule imaging, we measured the spatial distribution of
Rickman, Colin +9 more
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metalloendopeptidase using molecular docking analysis
, 2022 Jatropha mollissima is endemic to Brazil and is used for traditional medicinal purposes, including the treatment of snakebite. In this study, latex obtained from this plant was fractioned using reversed-phase chromatography, and the fractions were then ...
Stephen P. Mackessy +11 more
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Docking approaches for modeling multi-molecular assemblies [PDF]
, 2020 Computational docking approaches aim to overcome the limited availability of experimental structural data on protein–protein interactions, which are key in biology.
Rosell, Mireia +2 more
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Software for molecular docking: a review [PDF]
Biophysical Reviews, 2017 Molecular docking methodology explores the behavior of small molecules in the binding site of a target protein. As more protein structures are determined experimentally using X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy, molecular docking is increasingly used as a tool in drug discovery.
Nataraj S, Pagadala +2 more
openaire +2 more sources