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IJMS, Vol. 17, Pages 1141: Ligand and Structure-Based Approaches for the Identification of Peptide Deformylase Inhibitors as Antibacterial Drugs

15.07.2016 | Gao, Jian ; Liang, Li ; Zhu, Yasheng ; Qiu, Shengzhi ; Wang, Tao ; Zhang, Ling, International Journal of Molecular Sciences, 2016

Peptide deformylase (PDF) is a metalloprotease catalyzing the removal of a formyl group from newly synthesized proteins, which makes it an important antibacterial drug target. Given the importance of PDF inhibitors like actinonin in antibacterial drug discovery, several reported potent PDF ...

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[In Depth] Brain scans are prone to false positives, study says

15.07.2016 | Greg Miller, Science , 2016

A new study suggests that common settings used in software for analyzing brain scans may lead to false positive results. Researchers led by Anders Eklund, an electrical engineer at Linköping University in Sweden, analyzed functional magnetic resonance imaging (fMRI) data from several public ...

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Cluster failure: Why fMRI inferences for spatial extent have inflated false-positive rates [Statistics]

12.07.2016 | Anders Eklund; Thomas E. Nichols; Hans Knutsson, Proceedings of the National Academy of Sciences current issue, 2016

The most widely used task functional magnetic resonance imaging (fMRI) analyses use parametric statistical methods that depend on a variety of assumptions. In this work, we use real resting-state data and a total of 3 million random task group analyses to compute empirical familywise error rates ...

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Application of a computer‐assisted structure elucidation program for the structural determination of a new terpenoid aldehyde with an unusual skeleton

11.07.2016 | Xing‐Nuo Li, Clark D. Ridge, Eugene P. Mazzola, Jianghao Sun, Osvaldo Gutierrez, Arvin Moser, Joseph C. DiMartino, S ..., Magnetic Resonance in Chemistry, 2016

Abstract The structure of a novel compound from Adansonia digitata has been elucidated, and its 1H and 13C NMR spectra have been assigned employing a variety of one‐dimensional and two‐dimensional NMR techniques without degradative chemistry. The Advanced Chemistry Development ACD/Structure ...

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Nonoxido VIV Complexes: Prediction of the EPR Spectrum and Electronic Structure of Simple Coordination Compounds and Amavadin

11.07.2016 | Daniele Sanna; Giuseppe Sciortino; Valeria Ugone; Giovanni Micera; Eugenio Garribba, Inorganic Chemistry, 2016

Density functional theory (DFT) calculations of the 51V hyperfine coupling (HFC) tensor A have been completed for 20 “bare” VIV complexes with different donor sets, electric charges, and coordination geometries. Calculations were performed with ORCA and Gaussian software, using functionals BP86, ...

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Evaluation of Reference Genes for Reverse Transcription Quantitative PCR Studies of Physiological Responses in the Ghost Moth, Thitarodes armoricanus (Lepidoptera, Hepialidae)

08.07.2016 | Guiqing Liu; Xuehong Qiu; Li Cao; Yi Zhang; Zubing Zhan; Richou Han, PLoS ONE, 2016

by Guiqing Liu, Xuehong Qiu, Li Cao, Yi Zhang, Zubing Zhan, Richou Han Reverse transcription quantitative real-time polymerase chain reaction (RT-qPCR) is the sensitive method to quantify the expression levels of target genes on the basis of endogenous control. An appropriate reference gene set ...

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Methods for causal inference from gene perturbation experiments and validation [Statistics]

05.07.2016 | Nicolai Meinshausen; Alain Hauser; Joris M. Mooij; Jonas Peters; Philip Versteeg; Peter Bühlmann, Proceedings of the National Academy of Sciences current issue, 2016

Inferring causal effects from observational and interventional data is a highly desirable but ambitious goal. Many of the computational and statistical methods are plagued by fundamental identifiability issues, instability, and unreliable performance, especially for large-scale systems with many ...

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RIPPLELAB: A Comprehensive Application for the Detection, Analysis and Classification of High Frequency Oscillations in Electroencephalographic Signals

24.06.2016 | Miguel Navarrete; Catalina Alvarado-Rojas; Michel Le Van Quyen; Mario Valderrama, PLoS ONE, 2016

by Miguel Navarrete, Catalina Alvarado-Rojas, Michel Le Van Quyen, Mario Valderrama High Frequency Oscillations (HFOs) in the brain have been associated with different physiological and pathological processes. In epilepsy, HFOs might reflect a mechanism of epileptic phenomena, serving as a ...

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Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST

18.06.2016 | Steven Ramsey, Crystal Nguyen, Romelia Salomon‐Ferrer, Ross C. Walker, Michael K. Gilson, Tom Kurtzman, Journal of Computational Chemistry, 2016

The expulsion of water from surfaces upon molecular recognition and nonspecific association makes a major contribution to the free energy changes of these processes. In order to facilitate the characterization of water structure and thermodynamics on surfaces, we have incorporated Grid ...

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CarbBuilder: Software for building molecular models of complex oligo‐ and polysaccharide structures

18.06.2016 | Michelle M. Kuttel, Jonas Ståhle, Göran Widmalm, Journal of Computational Chemistry, 2016

CarbBuilder is a portable software tool for producing three‐dimensional molecular models of carbohydrates from the simple text specification of a primary structure. CarbBuilder can generate a wide variety of carbohydrate structures, ranging from monosaccharides to large, branched ...

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