Browsing by Publisher "Amer Chemical Soc"
Now showing items 1-11 of 11
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Classification Of Distinct Conformers Of Beta < 2-Adrenergic Receptor (Beta 2-AR) Based On Binding Affinity Of Ligands Through Docking Studies
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Publisher and Date:(Amer Chemical Soc, 2016)B2AR reseptörü, akciğerlerin rahatlamasında ve kardiyovasküler fizyolojide rol oynamasıyla önemli bir ilaç hedefidir. Bu çalışmada, çeşitli B2AR konformasyonlarını aktif veya inaktif olarak sınıflandırmak amacıyla, aktivitesi bilinen ligantlar seçilerek onların bağlanma şekillerine göre bir sınıflandırma stratejisi oluşturulmuştur. Önceki bir çalışmada gerçekleştirilen, reseptörün inaktif halinin 2.8 μs'lik MD simülasyonunda, ligandın bağlanma bölgesinin farklı konformasyonları ...
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COMP 297-Experimental and molecular docking simulation studies of Histone deacetylases (HDACs) enzyme inhibitors
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Publisher and Date:(Amer Chemical Soc, 2007)
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Computational Analysis of a Zn-Bound Tris(imidazolyl) Calix[6]arene Aqua Complex: Toward Incorporating Second-Coordination Sphere Effects into Carbonic Anhydrase Biomimetics
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Publisher and Date:(Amer Chemical Soc, 2013)Molecular dynamics simulations and quantum-mechanical calculations were performed to characterize a supra-molecular tris(imidazolyl) calix[6]arene Zn2+ aqua complex as a biomimetic model for the catalyzed hydration of carbon dioxide to bicarbonate H2O + CO2 -> H+ + HCO3-. On the basis of potential-of-mean-force (PMF) calculations stable conformations had distorted 3-fold symmetry and supported either one or zero encapsulated water molecules. The conformation with an encapsulated water molecule is ...
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Correlation of Experimental Liquid-Liquid Equilibrium Data for Ternary Systems Using NRTL and GMDH-Type Neural Network
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Publisher and Date:(Amer Chemical Soc, 2017)In this work liquid liquid equilibrium (LLE) data for the ternary systems (water + propionic acid + solvent) were experimentally obtained at atmospheric pressure and 298.2 K. The ternary systems show type-1 behavior of LLE. Cyclopentane cyclopentanol 2-octanone and dibutyl maleate were chosen as solvent and it has been noted that there are no data in the literature on these ternary systems. The consistency of the experimental tie-line data was checked using the Hand and Othrner-Tobias correlation ...
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In Silico Modeling of Dopamine Transporter and Design of Novel Neuroprotective Agents
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Publisher and Date:(Amer Chemical Soc, 2016)
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Intermolecular interactions in human HDAC8 crystal structures and the stability of binding modes of co-crystallized inhibitors
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Publisher and Date:(Amer Chemical Soc, 2019)
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Intrinsic Dynamics and Causality in Correlated Motions Unraveled in Two Distinct Inactive States of Human beta(2)-Adrenergic Receptor
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Publisher and Date:(Amer Chemical Soc, 2019)The alternative inactive state of the human beta(2)-adrenergic receptor originally exposed in molecular dynamics simulations was investigated using various analysis tools to evaluate causality between correlated residue-pair fluctuations and suggest allosteric communication pathways. A major conformational shift observed in the third intracellular loop (ICL3) displayed a novel inactive state featuring an inaccessible G protein binding site blocked by ICL3 and an expanded orthosteric ligand binding ...
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MEDI 333-Histone deacetylase inhibition activity of resveratrol and its analogs
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Publisher and Date:(Amer Chemical Soc, 2007)
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Thermal rearrangement of 2-acetoxy-266 trimethylbicyclo[3.1.0]hexane: Theoretical elucidation of the mechanism
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Publisher and Date:(Amer Chemical Soc, 2007)
