Article
Engineering, Environmental
Qian Zhu, Dingkang Qian, Mengjiao Yuan, Zhen Li, Ziming Xu, Sha Liang, Wenbo Yu, Shushan Yuan, Jiakuan Yang, Huijie Hou, Jingping Hu
Summary: Electrogenic biofilms in microbial electrochemical systems play important roles in simultaneous wastewater treatment and energy recovery. This research investigated the coordination between intracellular c-di-GMP signaling and reinforced quorum sensing on the formation of mixed-cultured electrogenic biofilm under disruption of electrical signaling. The study revealed that intracellular c-di-GMP was reinforced in response to the disruption, and the dominant DGC induced biofilm formation by mediating exopolysaccharide synthesis. Additionally, reinforced quorum sensing could benefit the biofilm restoration. The study proposed a potential strategy for electrogenic biofilm regulation from the perspectives of cell-to-cell communication.
Article
Multidisciplinary Sciences
Steven A. Spronk, Zachary L. Glick, Derek P. Metcalf, C. David Sherrill, Daniel L. Cheney
Summary: Fast and accurate calculation of intermolecular interaction energies is crucial for understanding chemical and biological processes. The Splinter dataset, which contains paired molecular fragments representing common substructures in proteins and small-molecule ligands, has been created to facilitate the development and improvement of computational methods for performing these calculations. It is expected to serve as a benchmark dataset for training and testing various methods for calculating intermolecular interaction energies.
Article
Chemistry, Inorganic & Nuclear
Linda Zhang, Toshiki Wulf, Florian Baum, Wolfgang Schmidt, Thomas Heine, Michael Hirscher
Summary: In this study, ion-exchanged zeolite has been reported as a promising candidate for hydrogen isotope separation. Through systematic investigation, it has been found that the Ag(I)-exchanged zeolite Y exhibits excellent selectivity and adsorption performance, making it suitable for large-scale applications.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Yuriy Yu. Rusakov, Irina L. Rusakova
Summary: This paper demonstrates the performance of the previously suggested property-energy consistent method on the calculation of chemical shifts. The results show that the proposed basis sets can accurately calculate the chemical shifts of hydrogen, carbon, nitrogen, and oxygen.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Markus Bursch, Thomas Gasevic, Julius B. Stueckrath, Stefan Grimme
Summary: A comprehensive benchmark set for calculating Si-29 NMR chemical shifts is presented, including a wide range of silicon-containing compounds in different solvents and bonding patterns. Results show that GGA density functional approximations outperform hybrid approximations, and the inclusion of spin-orbit effects significantly reduces deviations in calculations.
INORGANIC CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Chuanchuan Li, Alberto Vides, Dongsung Kim, Jenny Y. Xue, Yulei Zhao, Piro Lito
Summary: This study reveals that RGS3 enhances the GTPase activity of both mutant and wild-type KRAS proteins, leading to the inactivation of KRAS and explaining its vulnerability to emerging clinically effective therapies.
Article
Chemistry, Medicinal
Nuria A. Tamayo, Matthew P. Bourbeau, Jennifer R. Allen, Kate S. Ashton, Jian Jeffrey Chen, Matthew R. Kaller, Thomas T. Nguyen, Nobuko Nishimura, Liping H. Pettus, Mary Walton, Brian Belmontes, Jodi Moriguchi, Kui Chen, John D. McCarter, Kelly Hanestad, Grace Chung, Maria Stefania S. Ninniri, Jan Sun, Leszek Poppe, Chris Spahr, John Hui, Lei Jia, Tian Wu, Upendra P. Dahal, Katheryne Z. Edson, Marc Payton
Summary: This study identifies a series of compounds that can serve as KIF18A inhibitors and demonstrates that compounds 23 and 24 can cause significant mitotic arrest and subsequent cell death. The study also reveals that these inhibitors bind at the interface of KIF18A and tubulin. This represents the first disclosure of KIF18A inhibitors with in vivo activity.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Marcelo T. de Oliveira, Julia M. A. Alves, Natalia L. Vrech, Ataualpa A. C. Braga, Cristina A. Barboza
Summary: The application of various density functional approximations (DFAs) in computational studies of carbocations lacks consensus and a rigorous benchmark investigation. To close this gap, the CARBO33 dataset is utilized to evaluate 107 DFT methods, with a specific focus on double hybrid density functionals. The results indicate that certain lower rung DFAs perform better than higher rung DFAs, and double hybrids DSD-PBEP86-NL and omega B97X-2-D3(BJ) show the best overall performance. The popular B3LYP method exhibits poor performance and is not recommended for carbocations. Rating: 8/10
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Steffen Fauser, Egor Trushin, Christian Neiss, Andreas Goerling
Summary: The newly introduced sigma-functionals for the Kohn-Sham correlation energy show higher accuracy in energy optimization, particularly for main group chemistry. Compared to PBE-based sigma-functionals, the ones based on PBE0 and B3LYP exhibit advantages in terms of computational accuracy and efficiency.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Cell Biology
Shafqat A. Khan, Kyoung-mi Park, Laura A. Fischer, Chen Dong, Tenzin Lungjangwa, Marta Jimenez, Dominick Casalena, Brian Chew, Sabine Dietmann, Douglas S. Auld, Rudolf Jaenisch, Thorold W. Theunissen
Summary: Through a high-throughput screen, essential signaling requirements for maintaining naive human pluripotency were identified, showing that MEK1/2 inhibitors can be replaced by inhibitors targeting upstream or downstream kinases during maintenance. Dual inhibition of MEK and ERK, along with other inhibitors and activin A, promotes primed-to-naive resetting efficiently.
Article
Chemistry, Physical
Elena V. Solovyeva, Zahra Jamshidi
Summary: The experimental finding of pronounced high-order modes in surface-enhanced Raman scattering (SERS) is crucial for validating different contributions to its chemical mechanism and developing a unified theory. The observation of overtones up to the third order in the SERS spectra of 4,4'-diaminotolane adsorbed on silver nanoparticles, and the theoretical calculations based on Albrecht terms, showed satisfactory agreement. The dimensionless displacements derived from the experimental spectra allowed for the explanation of the appearance of overtones from charge transfer (CT) and molecular excitations. The revealed contribution of molecular excitation to the resonance Raman spectrum indicates that the CT-SERS spectrum is not solely the result of the Herzberg-Teller scattering process.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Ksenia R. Briling, Alberto Fabrizio, Clemence Corminboeuf
Summary: This work compares the use of different metrics for charge density decomposition and training, finding that the Coulomb interaction metric leads to the best results for electrostatic potential and dipole moments. A modification is proposed to improve accuracy by directly including the number of electrons in the kernel function.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Organic
Hanwei Li, Bernardino Tirri, Eric Bremond, Juan Carlos Sancho-Garcia, Carlo Adamo
Summary: The study investigates the protobranching phenomenon using a protocol based on double-hybrid functionals and a small basis set. Results show that the proposed protocol can achieve error lower than 1.0 kcal/mol in both relative reaction energies and enthalpies, providing accurate results in thermochemistry of alkanes.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Brandon D. Schweibenz, Mihai Solotchi, Pranita Hanpude, Swapnil C. Devarkar, Smita S. Patel
Summary: RIG-I recognizes 5'PPP dsRNA and activates the signaling pathway to produce interferon response for viral clearance. Recent studies have discovered metabolite-capped RNAs, but it is unclear whether RIG-I can recognize them. This study demonstrates that metabolite-capped RNAs can stimulate RIG-I and induce a potent antiviral immune response, suggesting their potential in RNA therapeutics.
NUCLEIC ACIDS RESEARCH
(2023)
Article
Chemistry, Analytical
Sebastian Wolf, Robert Domes, Andreas Merian, Christian Domes, Torsten Frosch
Summary: Raman spectroscopy provides high chemical selectivity, revealing small differences in weak interactions and molecular structure changes. By integrating diffractive optical elements, lens arrays, and fiber bundles, parallelized and highly sensitive Raman difference spectroscopy can be achieved in a microtiter-array setup. This setup enables the investigation of subtle changes in biochemically important molecular interactions and the monitoring of highly parallelized chemical reactions.
ANALYTICAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
M. Rubinstein, A. Patowary, I. B. Stanaway, E. McCord, R. R. Nesbitt, M. Archer, T. Scheuer, D. Nickerson, W. H. Raskind, E. M. Wijsman, R. Bernier, W. A. Catterall, Z. Brkanac
MOLECULAR PSYCHIATRY
(2018)
Article
Multidisciplinary Sciences
Joshua S. Kaplan, Nephi Stella, William A. Catterall, Ruth E. Westenbroek
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2017)
Article
Physiology
Haijie Yu, Can Yuan, Ruth E. Westenbroek, William A. Catterall
JOURNAL OF GENERAL PHYSIOLOGY
(2018)
Article
Neurosciences
Evanthia Nanou, Amy Lee, William A. Catterall
JOURNAL OF NEUROSCIENCE
(2018)
Article
Multidisciplinary Sciences
Daohua Jiang, Tamer M. Gamal El-Din, Christopher Ing, Peilong Lu, Regis Pomes, Ning Zheng, William A. Catterall
Review
Neurosciences
Evanthia Nanou, William A. Catterall
Review
Neurosciences
Stephan J. Sanders, Arthur J. Campbell, Jeffrey R. Cottrell, Rikke S. Moller, Florence F. Wagner, Angie L. Auldridge, Raphael A. Bernier, William A. Catterall, Wendy K. Chung, James R. Empfield, Alfred L. George, Joerg F. Hipp, Omar Khwaja, Evangelos Kiskinis, Dennis Lal, Dheeraj Malhotra, John J. Millichap, Thomas S. Otis, Steven Petrou, Geoffrey Pitt, Leah F. Schust, Cora M. Taylor, Jennifer Tjernagel, John E. Spiro, Kevin J. Bender
TRENDS IN NEUROSCIENCES
(2018)
Article
Physiology
Tamer M. Gamal El-Din, Michael J. Lenaeus, Karthik Ramanadane, Ning Zheng, William A. Catterall
JOURNAL OF GENERAL PHYSIOLOGY
(2019)
Article
Multidisciplinary Sciences
Tamer M. Gamal El-Din, Michael J. Lenaeus, Ning Zheng, William A. Catterall
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2018)
Article
Cell Biology
Christopher Weyrer, Josef Turecek, Zachary Niday, Pin W. Liu, Evanthia Nanou, William A. Catterall, Bruce P. Bean, Wade G. Regehr
Article
Biochemistry & Molecular Biology
Goragot Wisedchaisri, Lige Tonggu, Eedann McCord, Tamer M. Gamal El-Din, Liguo Wang, Ning Zheng, William A. Catterall
Article
Biochemistry & Molecular Biology
Goragot Wisedchaisri, Lige Tonggu, Tamer M. Gamal El-Din, Eedann McCord, Ning Zheng, William A. Catterall
Summary: This research engineered a model sodium channel to determine the structure of the channel functionally arrested by spider toxin, revealing a high-affinity interaction mechanism between the toxin and the channel. This provides guidance for developing future resting-state-targeted analgesic drugs.
Article
Biochemistry & Molecular Biology
William A. Catterall, Goragot Wisedchaisri, Ning Zheng
NATURE CHEMICAL BIOLOGY
(2020)
Article
Multidisciplinary Sciences
Goragot Wisedchaisri, Tamer M. Gamal El-Din, Ning Zheng, William A. Catterall
Summary: Gain-of-function mutations in the voltage-gated sodium channel NaV1.7, specifically in the S4-S5 intracellular linker, lead to severe inherited pain syndromes. Through structural analysis, it has been discovered that these mutations create new hydrogen bonds, stabilizing the activated state of the channel and causing a negative shift in voltage dependence of activation. This study provides important insights into the mechanisms behind hyperexcitability of NaV1.7 and severe pain in inherited erythromelalgia.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Review
Physiology
William A. Catterall
CURRENT OPINION IN PHYSIOLOGY
(2018)