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Chemistry

Molecular characterization

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Displaying 76 - 100 of 179

Conformational gating, dynamics and allostery in human monoacylglycerol lipase

October 28, 2020
Author(s)
Sergiy Tyukhtenko, Girija Rajarshi, Ioannis Karageorgos, Nikolai Zvonok, Kiran Vemuri, Jeffrey W. Hudgens, Xiaoyu Ma, Mahmoud L. Nasr, Alexandros Makriyannis, Kyle Anderson, Jason J. Guo, Gerhard Wagner
Inhibition of human Monoacylglycerol Lipase (hMGL) offers a novel approach for treating neurological diseases. The design of inhibitors, targeting active-inactive conformational transitions of the enzyme, can be aided by understanding the interplay between

Towards fast screening of organic solar cell blends

August 5, 2020
Author(s)
Lee J. Richter, Artem Levistsky, Giovanni M. Matrone, Aditi Khirbat, Ilaria Bargigia, Xiaolei Chu, Oded Nahor, Tamar Segal-Perez, Adam Moule, Carlos Silva, Natalie Stingelin, Gitti L. Frey
The ever increasing library of materials systems developed for organic solar-cells, including highly promising non-fullerene acceptors and new, high-efficiency donor polymers, demands the development of methodologies that (i) allow fast screening of a

Increasing the Coverage of a Mass Spectral Library of Milk Oligosaccharides Using a Hybrid- Search-Based Bootstrapping Method and Milks from a Wide Variety of Mammals

July 8, 2020
Author(s)
Concepcion A. Remoroza, Tytus D. Mak, Yuri A. Mirokhin, Sergey L. Sheetlin, Xiaoyu Yang, Stephen E. Stein, Power L. Michael, San Andres V. Joice, Yuxue Liang
This study significantly expands both the scope and method of identification for construction of a previously reported tandem mass spectral library of 74 human milk oligosaccharides (HMOs) derived from results of LC-MS/MS experiments. In the present work

Infrared and Raman chemical imaging and spectroscopy at the nanoscale

May 19, 2020
Author(s)
Dmitry Kurouski, Alexandre Dazzi, Renato Zenobi, Andrea Centrone
The advent of nanotechnology, and the need to understand the chemical composition at the nanoscale, has stimulated the convergence of IR and Raman spectroscopy with scanning probe methods, resulting in new nanospectroscopy paradigms. Here we review two of

Mass Spectral Library of Acylcarnitines Derived from Human Urine

April 8, 2020
Author(s)
Xinjian Yan, Sanford Markey, Ramesh Marupaka, Qian Dong, Brian T. Cooper, Yuri Mirokhin, William E. Wallace, Stephen Stein
We describe the creation of a mass spectral library of acylcarnitines and conjugated acylcarnitines from the LC–MS/MS analysis of six NIST urine reference materials. To recognize acylcarnitines, we conducted in-depth analyses of fragmentation patterns of

Polarization Dependence of Charge Conduction in Conjugated Polymer Films Investigated with Time- Resolved Terahertz Spectroscopy

March 6, 2020
Author(s)
Timothy J. Magnanelli, Sebastian Engmann, Jared K. Wahlstrand, John C. Stephenson, Lee J. Richter, Edwin J. Heilweil
We interrogate polarization anisotropy associated with charge conduction in films of the block co polymer PCDTPT, consisting of alternating cyclopenta dithiophene (donor) and thiadiazolo pyridine (acceptor) units with respect to sample morphology. Film

Heat capacity and decomposition of rimantadine hydrochloride

January 30, 2020
Author(s)
Ala Bazyleva, Yauheni Paulechka, Dzmitry H. Zaitsau, Andrey V. Blokhin, Gennady J. Kabo
Heat capacities of antiviral drug rimantadine hydrochloride in the crystalline state were measured by adiabatic calorimetry and differential scanning calorimetry in the temperature range from (7 to 453) K. A broad low-enthalpy solid-state phase anomaly was

Excess Electrons Bound to H2S Trimer and Tetramer Clusters

January 24, 2020
Author(s)
Gaoxiang Liu, Manuel Diaz-Tinoco, Sandra M. Ciborowski, Chalynette Martinez-Martinez, Svetlana Lyspustina, Jay H. Hendricks, Vincent Ortiz, Kit H. Bowen
The hydrogen sulfide trimer and tetramer anions, (H2S)3– and (H2S)4–, were generated by Rydberg electron transfer and studied via a synergy between velocity-map imaging anion photoelectron spectroscopy and high-level quantum chemical calculations. The

Strategies for Development of a Next-Generation Protein Sequencing Platform

January 1, 2020
Author(s)
Nicholas Callahan, Jennifer A. Tullman, John Marino, Zvi Kelman
Proteomic analysis can be a critical bottleneck in cellular characterization. The current paradigm relies primarily on mass spectrometry of peptides and affinity reagents (i.e. antibodies), both of which require a priori knowledge of the sample. A non
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