Results 31 to 40 of about 3,897,550 (347)

A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography. [PDF]

Journal of Physical Chemistry Letters, 2019
We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule.
Shuai Liu, Jie Li, Kochise Bennett, Brad Ganoe, T. Stauch, M. Head‐Gordon, A. Hexemer, D. Ushizima, T. Head‐Gordon   +8 more
semanticscholar   +1 more source

Howard Flack and the Flack Parameter

Chemistry, 2020
The Flack Parameter is now almost universally reported for all chiral materials characterized by X-ray crystallography. Its elegant simplicity was an inspired development by Howard Flack, and although the original algorithm for its computation has been ...
David John Watkin, Richard Ian Cooper
doaj   +1 more source

A dual electro-optical biosensor based on Chlamydomonas reinhardtii immobilised on paper-based nanomodified screen-printed electrodes for herbicide monitoring

Journal of Nanobiotechnology, 2021
The indiscriminate use of herbicides in agriculture contributes to soil and water pollution, with important endangering consequences on the ecosystems. Among the available analytical systems, algal biosensors have demonstrated to be valid tools thanks to
Amina Antonacci, Raouia Attaallah, Fabiana Arduini, Aziz Amine, Maria Teresa Giardi, Viviana Scognamiglio   +5 more
doaj   +1 more source

Permeability of the Composite Magnetic Microcapsules Triggered by a Non-Heating Low-Frequency Magnetic Field

Pharmaceutics, 2021
Nanosystems for targeted delivery and remote-controlled release of therapeutic agents has become a top priority in pharmaceutical science and drug development in recent decades. Application of a low frequency magnetic field (LFMF) as an external stimulus
Ivan A. Burmistrov, Maxim M. Veselov, Alexander V. Mikheev, Tatiana N. Borodina, Tatiana V. Bukreeva, Michael A. Chuev, Sergey S. Starchikov, Igor S. Lyubutin, Vladimir V. Artemov, Dmitry N. Khmelenin, Natalia L. Klyachko, Daria B. Trushina   +11 more
doaj   +1 more source

Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]

, 2016
This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A, Huang, Yu-Ming M, Mueller, Leonard J, You, Wanli   +3 more
core   +2 more sources

Structural Changes as a Tool for Affinity Recognition: Conformational Switch Biosensing

Crystals, 2022
Biosensors draw inspiration from natural chemosensing based on molecular switches between different bond-induced conformational states. Proteins and nucleic acids can be adapted into switch-based biosensors with a wide plethora of different ...
Viviana Scognamiglio, Amina Antonacci
doaj   +1 more source

Ring closing reaction in diarylethene captured by femtosecond electron crystallography [PDF]

, 2013
The photoinduced ring-closing reaction in diarylethene, which serves as a model system for understanding reactive crossings through conical intersections, was directly observed with atomic resolution using femtosecond electron diffraction.
Asano Y., Bertarelli C., Boggio-Pasqua M., Carole A. Morrison, Cheng Lu, Chergui M., Clark S. J., Collet E., Coppens P., Dudek R. C., Dwyer J. R., Eichberger M., Erasmus N., Ern J., Ern J., Ern J., Ernstorfer R., Fritz D. M., Gao M., Gao M., Grimme S., Hallmann J., Han T.-R. T., Hania P. R., Hania P. R., Harb M., Harb M., Hubert Jean-Ruel, Ihee H., Irie M., Irie M., Jean-Ruel H., Kobatake S., Kochman M. A., Lai Chung Liu, Meng Gao, Michal A. Kochman, Miyasaka H., Miyasaka H., Miyasaka H., Morimoto M., Okabe C., Owrutsky J. C., Perdew J. P., Poulin P. R., R. J. Dwayne Miller, Ryan R. Cooney, Schotte F., Sciaini G., Sciaini G., Shim S., Siwick B. J., Srinivasan R., Tamai N., Tani K., Techert S., Tian H., Uchida K., Vorontsov I. I.   +58 more
core   +1 more source

The crystalline sponge method updated

IUCrJ, 2016
Crystalline sponges are porous metal complexes that can absorb and orient common organic molecules in their pores and make them observable by conventional X-ray structure analysis (crystalline sponge method).
Manabu Hoshino, Anupam Khutia, Hongzhu Xing, Yasuhide Inokuma, Makoto Fujita   +4 more
doaj   +1 more source

A Proof-of-Concept Electrochemical Cytosensor Based on Chlamydomonas reinhardtii Functionalized Carbon Black Screen-Printed Electrodes: Detection of Escherichia coli in Wastewater as a Case Study

Biosensors, 2022
Herein, we report a proof-of-concept algal cytosensor for the electrochemical quantification of bacteria in wastewater, exploiting the green photosynthetic alga Chlamydomonas reinhardtii immobilized on carbon black (CB) nanomodified screen-printed ...
Amina Antonacci, Fabiana Arduini, Raouia Attaallah, Aziz Amine, Maria Teresa Giardi, Viviana Scognamiglio   +5 more
doaj   +1 more source

De novo design of a homo-trimeric amantadine-binding protein. [PDF]

, 2019
The computational design of a symmetric protein homo-oligomer that binds a symmetry-matched small molecule larger than a metal ion has not yet been achieved.
Adams, Afonine, Arzt, Bale, Boyken, Campbell, Davis, Delaglio, DeRose, Dou, Dou, Emsley, Fegan, Ghirlanda, Guerrero, Hsia, Jancarik, Lee, Mallet, McCoy, Meilleur, Mills, Miyamoto, Nyanguile, Ollikainen, Otwinowski, Perez-Lloret, Polizzi, Spencer, Stankunas, Thomaston, Tinberg, Tzeng, Wang, Waudby, Winn, Zhang   +36 more
core   +2 more sources