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Tu M Rai BK Mathiowetz AM Didiuk M Pfefferkorn JA Guzman-Perez A Benbow J Guimarães CR Mente S Hayward MM Liras S 《Journal of chemical information and modeling》2012,52(5):1114-1123
In this paper, we describe a lead transformation tool, NEAT (Novel and Electronically equivalent Aromatic Template), which can help identify novel aromatic rings that are estimated to have similar electrostatic potentials, dipoles, and hydrogen bonding capabilities to a query template; hence, they may offer similar bioactivity profiles. In this work, we built a comprehensive heteroaryl database, and precalculated high-level quantum mechanical (QM) properties, including electrostatic potential charges, hydrogen bonding ability, dipole moments, chemical reactivity, and othe properties. NEAT bioisosteric similarities are based on the electrostatic potential surface calculated by Brood, using the precalculated QM ESP charges and other QM properties. Compared with existing commercial lead transformation software, (1) NEAT is the only one that covers the comprehensive heteroaryl chemical space, and (2) NEAT offers a better characterization of novel aryl cores by using high-evel QM properties that are relevant to molecular interactions. NEAT provides unique value to medicinal chemists quickly exploring the largely uncharted aromatic chemical space, and one successful example of its application is discussed herein. 相似文献
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Yoon J Bian P Kim J McCarthy TJ Hayward RC 《Angewandte Chemie (International ed. in English)》2012,51(29):7146-7149
Visible light induces switching of surface chemical patterns based on hybrid gels of thermally responsive poly(N-isopropyl acrylamide) copolymer networks containing iron oxide nanoparticles. The swelling of these hybrid gels is reduced upon illumination (see picture), allowing controlled unfolding of creased features formed owing to an elastic surface instability. 相似文献
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Kevin R. Chalek Xinning Dong Fei Tong Ryan A. Kudla Lingyan Zhu Adam D. Gill Wenwen Xu Chen Yang Joshua D. Hartman Alviclr Magalhes Rabih O. Al-Kaysi Ryan C. Hayward Richard J. Hooley Gregory J. O. Beran Christopher J. Bardeen Leonard J. Mueller 《Chemical science》2021,12(1):453
Crystals composed of photoreactive molecules represent a new class of photomechanical materials with the potential to generate large forces on fast timescales. An example is the photodimerization of 9-tert-butyl-anthracene ester (9TBAE) in molecular crystal nanorods that leads to an average elongation of 8%. Previous work showed that this expansion results from the formation of a metastable crystalline product. In this article, it is shown how a novel combination of ensemble oriented-crystal solid-state NMR, X-ray diffraction, and first principles computational modeling can be used to establish the absolute unit cell orientations relative to the shape change, revealing the atomic-resolution mechanism for the photomechanical response and enabling the construction of a model that predicts an elongation of 7.4%, in good agreement with the experimental value. According to this model, the nanorod expansion does not result from an overall change in the volume of the unit cell, but rather from an anisotropic rearrangement of the molecular contents. The ability to understand quantitatively how molecular-level photochemistry generates mechanical displacements allows us to predict that the expansion could be tuned from +9% to −9.5% by controlling the initial orientation of the unit cell with respect to the nanorod axis. This application of NMR-assisted crystallography provides a new tool capable of tying the atomic-level structural rearrangement of the reacting molecular species to the mechanical response of a nanostructured sample.NMR crystallography establishes absolute unit-cell orientations relative to the shape change, revealing the atomic-resolution mechanism for the nanorod''s photomechanical response. 相似文献