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<正>Recent years have seen a significant surge in energy storage research and development across the globe.This is due to a number of factors including the increasingly grave environmental concerns,increased energy consumption,rising fuel prices,limited fossil fuel resources and the growing interest in the expansion of renewable 相似文献
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Antonia S. J. S. Mey Jordi Juárez Jiménez Julien Michel 《Journal of computer-aided molecular design》2018,32(1):199-210
The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies predictions were made for two congeneric series of Farsenoid X Receptor (FXR) inhibitors with a semi-automated alchemical free energy calculation workflow featuring FESetup and SOMD software tools. Reasonable performance was observed in retrospective analyses of literature datasets. Nevertheless, blinded predictions on the full D3R datasets were poor due to difficulties encountered with the ranking of compounds that vary in their net-charge. Performance increased for predictions that were restricted to subsets of compounds carrying the same net-charge. Disclosure of X-ray crystallography derived binding modes maintained or improved the correlation with experiment in a subsequent rounds of predictions. The best performing protocols on D3R set1 and set2 were comparable or superior to predictions made on the basis of analysis of literature structure activity relationships (SAR)s only, and comparable or slightly inferior, to the best submissions from other groups. 相似文献
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Carlos D. L. Lima Dr. Helena Coelho Dr. Ana Gimeno Filipa Trovão Ana Diniz Dr. Jorge S. Dias Prof. Dr. Jesús Jiménez-Barbero Prof. Dr. Francisco Corzana Dr. Ana Luísa Carvalho Prof. Dr. Eurico J. Cabrita Dr. Filipa Marcelo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(29):7951-7958
Interactions of glycan-specific epitopes to human lectin receptors represent novel immune checkpoints for investigating cancer and infection diseases. By employing a multidisciplinary approach that combines isothermal titration calorimetry, NMR spectroscopy, molecular dynamics simulations, and X-ray crystallography, we investigated the molecular determinants that govern the recognition of the tumour and pathogenic glycobiomarker LacdiNAc (GalNAcβ1-4GlcNAc, LDN), including their comparison with the ubiquitous LacNAc epitope (Galβ1-4GlcNAc, LN), by two human immune-related lectins, galectin-3 (hGal-3) and the macrophage galactose C-type lectin (hMGL). A different mechanism of binding and interactions was observed for the hGal-3/LDN and hMGL/LDN complexes, which explains the remarkable difference in the binding specificity of LDN and LN by these two lectins. The new structural clues reported herein are fundamental for the chemical design of mimetics targeting hGal-3/hMGL recognition process. 相似文献
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Frontispiece: Micelle‐Triggered β‐Hairpin to α‐Helix Transition in a 14‐Residue Peptide from a Choline‐Binding Repeat of the Pneumococcal Autolysin LytA
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