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In this article, we present a Python‐based library of high quality semi‐global potential energy surfaces for 50 polyatomic molecules with up to six atoms. We anticipate that these surfaces will find widespread application in the testing of new potential energy surface construction algorithms and nuclear ro‐vibrational structure theories. To this end, we provide the ability to generate the energy derivatives required for Taylor series expansions to sixth order about any point on the potential energy surface in a range of common coordinate systems, including curvilinear internal, Cartesian, and normal mode coordinates. The PyPES package, along with FORTRAN, C, MATLAB and Mathematica wrappers, is available at http://sourceforge.net/projects/pypes-lib . © 2015 Wiley Periodicals, Inc. 相似文献
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Robert D. Bongard Michael Lepley Khushabu Thakur Marat R. Talipov Jaladhi Nayak Rachel A. Jones Lipinski Chris Bohl Noreena Sweeney Ramani Ramchandran Rajendra Rathore Daniel S. Sem 《BMC biochemistry》2017,18(1):10
Background
Protein tyrosine phosphatases (PTPs) like dual specificity phosphatase 5 (DUSP5) and protein tyrosine phosphatase 1B (PTP1B) are drug targets for diseases that include cancer, diabetes, and vascular disorders such as hemangiomas. The PTPs are also known to be notoriously difficult targets for designing inihibitors that become viable drug leads. Therefore, the pipeline for approved drugs in this class is minimal. Furthermore, drug screening for targets like PTPs often produce false positive and false negative results.Results
Studies presented herein provide important insights into: (a) how to detect such artifacts, (b) the importance of compound re-synthesis and verification, and (c) how in situ chemical reactivity of compounds, when diagnosed and characterized, can actually lead to serendipitous discovery of valuable new lead molecules. Initial docking of compounds from the National Cancer Institute (NCI), followed by experimental testing in enzyme inhibition assays, identified an inhibitor of DUSP5. Subsequent control experiments revealed that this compound demonstrated time-dependent inhibition, and also a time-dependent change in color of the inhibitor that correlated with potency of inhibition. In addition, the compound activity varied depending on vendor source. We hypothesized, and then confirmed by synthesis of the compound, that the actual inhibitor of DUSP5 was a dimeric form of the original inhibitor compound, formed upon exposure to light and oxygen. This compound has an IC50 of 36 μM for DUSP5, and is a competitive inhibitor. Testing against PTP1B, for selectivity, demonstrated the dimeric compound was actually a more potent inhibitor of PTP1B, with an IC50 of 2.1 μM. The compound, an azo-bridged dimer of sulfonated naphthol rings, resembles previously reported PTP inhibitors, but with 18-fold selectivity for PTP1B versus DUSP5.Conclusion
We report the identification of a potent PTP1B inhibitor that was initially identified in a screen for DUSP5, implying common mechanism of inhibitory action for these scaffolds.34.
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Forster J Rösner B Khusniyarov MM Streb C 《Chemical communications (Cambridge, England)》2011,47(11):3114-3116
A new mechanism for enhancing the visible light absorption of a homogeneous polyoxovanadate system is described. The photoactive pentanuclear {V(5)} isopolyoxovanadate cluster is formed in situ by a thermally-induced condensation reaction starting from a tetranuclear {V(4)} precursor. Upon irradiation with visible light, {V(5)} undergoes a light induced reduction reaction resulting in the formation of a 2-electron reduced {V(10)} cluster. Simultaneously, the oxidant methanol is selectively oxidized to formaldehyde. The {V(10)} cluster can subsequently be re-oxidized using H(2)O(2) or O(2). 相似文献
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