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The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors

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Phys. Chem. Chem. Phys., 2020, 22,9656-9663
DOI: 10.1039/D0CP00831A, Paper

Yu Chen, Yongxiang Zheng, Pedro Fong, Shengjun Mao, Qiantao Wang
The correct conformation had lower MM/GBSA binding free energy in longer MD simulations for each FGFR1 inhibitor.
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Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor–bridge–acceptor compounds

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Phys. Chem. Chem. Phys., 2020, 22,9664-9676
DOI: 10.1039/D0CP01235A, Paper

Xiao Li, Jesús Valdiviezo, Susannah D. Banziger, Peng Zhang, Tong Ren, David N. Beratan, Igor V. Rubtsov
Electron transfer (ET) in donor–bridge–acceptor (DBA) compounds featuring alkyne bridges depends strongly on the torsion angle between the donor and acceptor.
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Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01581D, Paper

Juliana Kelly D. Souza, Thiago M. Duarte, Iêda Maria Garcia dos Santos, Júlio Ricardo Sambrano, Ary da Silva Maia, Anderson dos Reis Albuquerque
DFT calculation applied to K₄Nb₆O₁₇ allowed to identify and correlate its electronic and vibrational properties with [NbO₆] intraoctahedral distortion.
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The excited-state relaxation mechanism of potential UVA-activated phototherapeutic molecules: trajectory surface hopping simulations of both 4-thiothymine and 2,4-dithiothymine

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01450H, Paper

Jun Cao, Dong-chu Chen
Both molecules share energetically accessible crossing pathways, but have differences in atomic details during excited state relaxation.
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Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: a molecular dynamics study

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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01053G, Paper

Kartik Sau, Tamio Ikeshoji, Supriya Roy
Influence of Ba²⁺ ordering on cationic diffusion: (a) three-dimensional low Li⁺ ion diffusion using randomly substituted Ba²⁺, and (b) two-dimensional layered type high Li⁺ ion diffusion using specifically ordered substitution of Ba²⁺.
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Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship

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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01317J, Paper

Jinyang Zhang, Chao Su, Fergus Rogers, N Darwish, Michelle Coote, Simone Ciampi
Here, we investigate the development and relaxation of static charges on the surface of plastic materials that are first brought in contact, and then macroscopically separated. Experimentalists dealing with the...
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[ASAP] Quantitative Kinetic Modeling in Photoresponsive Supramolecular Chemistry: The Case of Water-Soluble Azobenzene/Cyclodextrin Complexes

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Published On :: Tue, 05 May 2020 04:00:00 GMT

The Journal of Organic Chemistry

DOI: 10.1021/acs.joc.0c00461

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Lipidomic profiling of virus infection identifies mediators that resolve herpes simplex virus-induced corneal inflammatory lesions

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00263A, Paper

Cuiping Zhang, Zuojian Hu, Ke Wang, Lujie Yang, Yue Li, Hartmut Schlüter, Pengyuan Yang, Jiaxu Hong, Hongxiu Yu
11(12)-EET derived from arachidonic acid (AA) inhibits Herpes Simplex Virus (HSV) replication.
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Nanodiagnostics to monitor biofilm oxygen metabolism for antibiotic susceptibility testing

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00479K, Paper

Megan P. Jewell, Samuel C. Saccomano, Alexa A. David, J. Kirk Harris, Edith T. Zemanick, Kevin J. Cash
A method utilizing oxygen-sensitive nanosensor technology to monitor the oxygen consumption dynamics of living biofilms as they are exposed to antibiotics. This method provides information on the MBIC as well as kinetic response.
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Simultaneous detection of plant growth regulators jasmonic acid and methyl jasmonate in plant samples by a monoclonal antibody-based ELISA

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Analyst, 2020, Advance Article
DOI: 10.1039/D0AN00203H, Paper

Minghui Yi, Linchuan Zhao, Kang Wu, Chang Liu, Diandian Deng, Kang Zhao, Jianguo Li, Anping Deng
Methyl jasmonate (MeJA) and its free-acid form, jasmonic acid (JA), collectively referred to as jasmonates (JAs), are natural plant growth regulators that are widely present in higher plants.
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Antibody free ELISA-like assay for the detection of transcription factors based on double-stranded DNA thermostability

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Analyst, 2020, 145,3339-3344
DOI: 10.1039/C9AN02631B, Paper

Yue Sun, Zhiyan Li, Choiwan Lau, Jianzhong Lu
Transcription factors (TFs) play critical roles in gene expression regulation and disease development. Herein we report a chemiluminescence assay for the detection of transcription factor based on double-stranded DNA thermostability.
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Time-resolved in situ monitoring of photocatalytic reactions by probe electrospray ionization mass spectrometry

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Analyst, 2020, 145,3313-3319
DOI: 10.1039/D0AN00305K, Paper

Zhongbao Han, Xiaoyu Gu, Shirong Wang, Liyan Liu, Ying Wang, Zhen Zhao, Zhan Yu
We report the application of PESI-MS to in situ monitoring of photocatalytic reactions of cationic dyes in suspensions in real-time.
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Biocompatible Alkyne arms containing Schiff base Fluorescence Indicator for Duel detection of CdII and PbII at Physiological pH and its Application to Live Cell Imaging

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Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00862A, Paper

Jebastin Andrews S.G, Benita Jeba Silviya S, Jeyanthi Dharmaraj, Winfred Jebaraj J, Sathya Devi E, C. Balakrishnan
An alkyne arms containing salen-type Schiff base ligand, 6,6'-((1E,1'E)-(1,2-phenylenebis(azanylylidene))bis(ethan-1-yl-1-ylidene))bis(3-(prop-2-yn-1-yloxy)phenol) (H₂L), is reported here as a dual chemosensor for Cd^II and Pb^II ions. The ligand, H₂L was characterized by various spectral...
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An efficient assay for identification and quantitative evaluation of potential polysialyltransferase inhibitors

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Analyst, 2020, Accepted Manuscript
DOI: 10.1039/D0AN00721H, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Xiaoxiao Guo, Jodie R Malcolm, Marrwa M Ali, Goreti Ribeiro Morais, Steve Shnyder, Paul Loadman, L H Patterson, Robert Andrew Falconer
The polysialyltransferases (polySTs) catalyse the polymerisation of polysialic acid, which plays an important role in tumour metastasis. While assays are available to assess polyST enzyme activity, there is no methodology...
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[ASAP] A Synthetic Malonyl-CoA Metabolic Oscillator in <italic toggle="yes">Komagataella phaffii</italic>

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Published On :: Fri, 10 Apr 2020 04:00:00 GMT

ACS Synthetic Biology

DOI: 10.1021/acssynbio.9b00378

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[ASAP] Engineering Prokaryotic Transcriptional Activator XylR as a Xylose-Inducible Biosensor for Transcription Activation in Yeast

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Published On :: Fri, 17 Apr 2020 04:00:00 GMT

ACS Synthetic Biology

DOI: 10.1021/acssynbio.0c00122

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[ASAP] A Chemical Switch System to Modulate Chimeric Antigen Receptor T Cell Activity through Proteolysis-Targeting Chimaera Technology

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Published On :: Thu, 30 Apr 2020 04:00:00 GMT

ACS Synthetic Biology

DOI: 10.1021/acssynbio.9b00476

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[ASAP] Translation Related Factors Improve the Productivity of a <italic toggle="yes">Streptomyces</italic>-Based Cell-Free Protein Synthesis System

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Published On :: Wed, 06 May 2020 04:00:00 GMT

ACS Synthetic Biology

DOI: 10.1021/acssynbio.0c00140

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