Article
Biochemistry & Molecular Biology
Abhishek Kumar Verma, Sk. Faisal Ahmed, Md. Shahadat Hossain, Ali Asger Bhojiya, Sudhir K. Upadhyay, Abhishek K. Srivastava, Nripendra Singh, Harina, Md. Mizanur Rahaman, Newaz Mohammed Bahadur
Summary: This study investigated the molecular docking, physicochemical properties, toxicological properties, and molecular dynamics simulations of compounds targeting the SGK1 protein. The selected compounds 3, 4, and 5 stabilized the SGK1 structure and induced conformational changes compared to the reference inhibitor EMD638683, showing promise as potential SGK1 inhibitors for the treatment of related diseases such as cancer.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2021)
Article
Biochemistry & Molecular Biology
Abhishek Kumar Verma, Sk Faisal Ahmed, Md Shahadat Hossain, Ali Asger Bhojiya, Sudhir K. Upadhyay, Abhishek K. Srivastava, Nripendra Singh, Harina Harina, Md Mizanur Rahaman, Newaz Mohammed Bahadur
Summary: In this study, potential SGK1 inhibitors were identified through molecular docking, physiochemical properties, and molecular dynamic simulation. The selected compounds showed potential for the treatment of cancer and other related diseases.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Xueming Yang, Mingli Zhang, Yue Gao, Jixiang Cui, Bingyang Cao
Summary: This study utilized molecular dynamics simulations to calculate the viscosities of several alkanes, showing good agreement with reference data. By studying at the molecular level, a better understanding of the viscosity characteristics of alkanes was obtained, with significant underestimation of viscosity values by two models discovered.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Oluwatoba Emmanuel Oyeneyin, Abdulwasiu Ibrahim, Nureni Ipinloju, Adeniyi John Ademoyegun, Nathanael Damilare Ojo
Summary: In this study, the anti-corrosion and anti-cancer potentials of a compound called MAC were investigated using computational approaches. The results showed that MAC could interact spontaneously with iron surface and exhibited good anti-corrosion properties. Additionally, MAC showed comparable binding scores and better stability compared to the anti-cancer drug Crizotinib.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Iwona E. Glowacka, Magdalena Grabkowska-Druzyc, Graciela Andrei, Dominique Schols, Robert Snoeck, Karolina Witek, Sabina Podlewska, Jadwiga Handzlik, Dorota G. Piotrowska
Summary: A novel series of N-substituted cis- and trans-3-aryl-4-(diethoxyphosphoryl)azetidin-2-ones were synthesized and evaluated for antiviral activity against various DNA and RNA viruses, with some compounds showing moderate inhibitory effects. Additionally, some of the azetidin-2-ones exhibited slight cytostatic activity against certain cancerous cell lines. Furthermore, compound trans-11f was identified as an adjuvant of oxacillin, enhancing its efficacy against a highly resistant S. aureus strain.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Mechanics
Zi Ding, Zhi Qin, Marcin Buchowiecki, Linhua Liu
Summary: In this study, theoretical investigations were conducted to obtain collision data between nitrogen (N) and nitrogen ion (N+), including scattering cross sections and collision integrals. The potential energy curves of N2+ were obtained using the ab initio method and used to calculate resonant charge exchange and elastic cross sections. The collision integrals for N(S-4)-N+(P-3) and N(S-4)-N+(D-1) interactions were computed, revealing the importance of elastic collision process at low temperatures. This is the first calculation of cross sections and collision integrals for the N(S-4)-N+(D-1) interaction using ab initio potential energy points, and the obtained results are crucial for modeling the transport properties of related plasmas.
Article
Chemistry, Physical
Pedro Silva, Goncalo M. C. Silva, Pedro Morgado, Marie-Claude Faure, Michel Goldmann, Eduardo J. M. Filipe
Summary: This study used molecular dynamics simulations to reveal the complex structure and formation process of semifluorinated alkanes amphiphiles at the surface of water, as well as the role of dipolar interactions and interactions with the liquid subphase. The results showed that molecular dipoles tend to align and cause the curvature and central pit in the hemimicelles.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2024)
Article
Chemistry, Physical
Shubhadeep Nag, G. Ananthakrishna, Prabal K. Maiti, Yashonath Subramanian
Summary: This article reports a method for the separation of n-pentane and neopentane mixture using nano-crystallite of zeolite Y, which combines the phenomena of levitation and blowtorch effects. Simulation results show that utilizing a hot zone can achieve very good separation, while without the hot zone no separation is observed. The method has the potential to be much more energy-efficient compared to existing separation methods.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Changli Yi, Chengzhi Hu, Lin Shi, Minli Bai, Jizu Lv
Summary: The study found that the transition of the wetting state depends on the joint action of potential coefficient, pillar spacing, and pillar height, with droplets transitioning between Wenzel, Cross, and Cassie states. Cassie formula accurately predicts weaker fluid-solid attraction and smaller pillar spacing, while Wenzel formula predicts stronger fluid-solid attraction and smaller roughness. Additionally, accurate prediction of contact angle is possible when fluid-solid attraction is strong and pillar spacing is small for both Wenzel and Cassie formulas.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Medicinal
Jakob S. Pallesen, Claire C. Munier, Francesco Bosica, Sebastian A. Andrei, Karl Edman, Anders Gunnarsson, Giuseppina La Sala, Okky Dwichandra Putra, Sonja Srdanovic, Andrew J. Wilson, Lisa Wissler, Christian Ottmann, Matthew W. D. Perry, Gavin O'Mahony
Summary: The ubiquitously expressed glucocorticoid receptor (GR) is a nuclear receptor that controls a broad range of biological processes and is activated by steroidal glucocorticoids. GR is also regulated through protein-protein interactions (PPIs) with adapter proteins 14-3-3 outside the steroid-binding site, providing insights into noncanonical GR signaling and enabling the development of novel GR modulators.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Rebeka Jojart, Seyyed Ashkan Senobar Tahaei, Peter Trungel-Nagy, Zoltan Kele, Renata Minorics, Gabor Paragi, Istvan Zupko, Erzsebet Mernyak
Summary: Newly synthesised brominated and phosphonated compounds were investigated for their antiproliferative activities against human cancer cell lines. One of the compounds showed substantial selective cell growth-inhibitory activity against the A2780 cell line and strong interactions with tubulin binding sites. The disturbance of tubulin function was confirmed by photometric polymerisation assay.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Abinash Swain, Rupesh Kumar Tiwari, Munmun Khatua, Gopalan Rajaraman
Summary: Ab initio CASSCF calculations coupled with DFT-based molecular dynamics studies have been conducted to uncover the best partnership between various arene rings and lanthanide ions in order to yield superior single-ion magnets (SIMs). Lanthanoarenes have emerged as the top choice for the future application of SIMs in information storage devices. The differences in spin dynamics behavior among dysprosocenium and its corresponding Er(III) analogues with different substituents at the arene ring have been investigated using a combination of ab initio CASSCF and DFT-based molecular dynamics (MD) study.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Bo Li, Sheng Dai, De-en Jiang
Summary: The present study investigates the impact of MgCl2 as a dilutant solvent for NaCl-UCln fuel salts. The addition of Mg2+ to NaCl-UCl3 leads to an increase in coordination number of Cl around U, while adding MgCl2 to NaCl-UCl4 completely breaks down the U-Cl network.
Article
Chemistry, Multidisciplinary
Peiru Zheng, Lishu Zhang, Xingfan Zhang, Yingjie Ma, Yanyan Jiang, Hui Li
Summary: This study systematically explored the stacking behaviors, oxidation kinetics, and electronic transport behaviors of C18 using density functional theory, nonequilibrium Green's function calculations, and molecular dynamics simulations. The findings suggest that C18 has excellent self-assembling properties and reactivity-enhancing effects, making it a promising candidate for molecular devices.
Article
Agriculture, Multidisciplinary
Shuping Xu, Pu Zheng, Ping Sun, Pengcheng Chen, Dan Wu
Summary: In this study, the flavin-dependent two-component monooxygenase was used to convert phloretin into 3-hydroxyphloretin. Rational design of the substrate pocket and loop of the enzyme led to the identification of a mutant with improved yield and catalytic efficiency. Molecular docking and dynamics simulations provided insights into the mechanism behind the increased product yield.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Geosciences, Multidisciplinary
Peter Fischer, Olaf Joeris, Kathryn E. Fitzsimmons, Mathias Vinnepand, Charlotte Prud'homme, Philipp Schulte, Christine Hatte, Ulrich Hambach, Susanne Lindauer, Christian Zeeden, Zoran Peric, Frank Lehmkuhl, Tina Wunderlich, Dennis Wilken, Wolfgang Schirmer, Andreas Voett
Summary: Loess-Palaeosol-Sequences (LPS) in the Central European region provide valuable terrestrial archives of past climate and environment. This study focuses on the Schwalbenberg LPS, offering a comprehensive multiproxy dataset for understanding its formation processes and relationship to climatic influences during the Upper Pleistocene. By utilizing a transect approach and integrating sedimentological and geochemical proxy data, the researchers were able to quantify different formation phases and establish robust correlations with other climate archives, highlighting the sensitivity of western European LPS to Atlantic-driven climate oscillations.
Article
Multidisciplinary Sciences
Eric Boeda, Marcos Ramos, Antonio Perez, Christine Hatte, Christelle Lahaye, Mario Pino, David Herisson, Ignacio Clemente-Conte, Michel Fontugne, Guillaume Guerin, Ximena Villagran, Janaina C. Santos, Lucas Costa, Lucie Germond, Nelson Eric Ahmed-Delacroix, Amelie Da Costa, Carolina Borges, Sirley Hoeltz, Gisele Felice, Maria Gluchy, Gregoire van Havre, Christophe Griggo, Livia Lucas, Iderlan de Souza, Sibeli Viana, Andre Strauss, Jennifer Kerner, Niede Guidon
Summary: Research has shown the presence of unique stone artefacts at archaeological sites in Piaui, Brazil, confirming human activity in South America during the Pleistocene period. These artefacts exhibit clear anthropic characteristics and reveal technical innovations during the Pleistocene occupation of the region.
Article
Geography, Physical
Olivier Moine, Pierre Antoine, Sylvie Coutard, Gilles Guerin, Christine Hatte, Clement Paris, Segolene Saulnier-copard
Summary: The Amiens-Renancourt 1 site in northern France has yielded a significant Upper Palaeolithic human occupation, with detailed analysis revealing the specific time period and environmental context of human activity. The study provides unprecedented detailed insights into the loess sequence at the site.
JOURNAL OF QUATERNARY SCIENCE
(2021)
Biographical-Item
Geochemistry & Geophysics
Christine Hatte
Article
Anthropology
Ximena S. Villagran, Gelvam A. Hartmann, Mareike Stahlschmidt, Susan Heinrich, Maria F. Gluchy, Christine Hatte, Christelle Lahaye, Christophe Griggo, Antonio Perez, Marcos Paulo de Melo Ramos, Haruan Straioto, Janaina Santos, Ricardo I. F. Trindade, Andre Strauss, Niede Guidon, Eric Boeda
Summary: Archaeological research of late Pleistocene sites in northeastern Brazil has rarely analyzed site formation processes from a geoarchaeological perspective. The study combined high-resolution geoarchaeological methods to investigate the formation processes of TJBA-North site, revealing stone tools and megafauna remains dating back more than 20,000 years ago. The comprehensive study of climatic conditions during the late and terminal Pleistocene and the depositional history of the site was conducted using micromorphology, FTIR, micro-FTIR, and magnetic analyses.
Article
Geochemistry & Geophysics
Michel Fontugne, Christine Hatte, Michel Jaudon
Summary: In 1991, a C-14 ss-counting installation with four proportional CO2 gas counters was tested at the Modane underground laboratory, reducing the muon flux to 4 muons per square meter and per day. By attenuating cosmic radiation and reducing variability, the background level of the counters was reduced by 65 to 85%.
Article
Geosciences, Multidisciplinary
Lara Hughes-Allen, Frederic Bouchard, Christine Hatte, Hanno Meyer, Lyudmila A. Pestryakova, Bernhard Diekmann, Dmitry A. Subetto, Boris K. Biskaborn
Summary: A multi-proxy paleolimnological analysis was conducted on a sediment core sequence from Lake Malaya Chabyda in Central Yakutia, Russia, revealing changes in lake processes, sediment and organic carbon accumulation, and primary productivity over the Late Pleistocene and Holocene periods. The study found distinct sedimentary units in the core and identified shifts in environmental conditions, including organic carbon accumulation rates and primary productivity, at different depth intervals of the core. The research highlights the transition from terrestrial vegetation inputs to aquatic-dominated conditions in the lake environment around 12.3 cal kBP, with implications for the lake acting as a significant organic carbon sink.
FRONTIERS IN EARTH SCIENCE
(2021)
Article
Archaeology
Marcos Cesar Pereira Santos, Mirian Carbonera, Pierluigi Rosina, Adriana Jussara Schuster, Diego Dias Pavei, Christine Hatte, Alan Sezara de Souza, Juliano Campos, Antoine Lourdeau
Summary: Uruguai 1 is a significant archaeological site in southern Brazil, documenting the expansion of Homo sapiens in the region. The site contains various archaeological evidence indicating long-term human presence in the area.
JOURNAL OF ARCHAEOLOGICAL SCIENCE-REPORTS
(2021)
Article
Geography, Physical
Cyril Castanet, Louise Purdue, Marc Teste, Aline Garnier, Anne- Lise Develle-Vincent, Fatima Mokadem, Christine Hatte, Caroline Gauthier, Philippe Lanos, Philippe Dufresne, Eva Lemonnier, Lydie Dussol, Ulien Hiquet, Philippe Nondedeo
Summary: This study examines the socio-environmental interactions during the Maya early Anthropocene in Mesoamerica, focusing on the dynamics of water and sediment in the Southern Maya Lowlands. The research reveals the impact of human and climate factors on the hydro-sedimentary fluctuations and highlights the long-term exploitation of water and soil resources in the region.
QUATERNARY SCIENCE REVIEWS
(2022)
Correction
Geosciences, Multidisciplinary
Lara Hughes-Allen, Frederic Bouchard, Christine Hatte, Hanno Meyer, Lyudmila A. Pestryakova, Bernhard Diekmann, Dmitry A. Subetto, Boris K. Biskaborn
FRONTIERS IN EARTH SCIENCE
(2022)
Article
Geochemistry & Geophysics
T. J. Heaton, E. Bard, C. Bronk Ramsey, M. Butzin, C. Hatte, K. A. Hughen, P. Koehler, P. J. Reimer
Summary: The concentrations of radiocarbon (C-14) in the oceans differ from those in the atmosphere. Understanding these differences is important for dating samples from the marine environment and studying the carbon cycle. The Marine20 radiocarbon age calibration curve provides a global surface ocean record of radiocarbon from 55,000-0 cal yr BP, accounting for oceanic response to atmospheric C-14 variations and known changes in palaeoclimatic variables. Marine20 is an improvement over the previous Marine13 curve and includes guidelines for calibration and estimating regional oceanic C-14 variation.
Article
Multidisciplinary Sciences
Ludovic Henneron, Jerome Balesdent, Gael Alvarez, Pierre Barre, Francois Baudin, Isabelle Basile-Doelsch, Lauric Cecillon, Alejandro Fernandez-Martinez, Christine Hatte, Sebastien Fontaine
Summary: Soil carbon dynamics are strongly influenced by depth, with slower dynamics found in deeper layers. The main factors driving the depth-dependency of soil carbon dynamics are the bioenergetic constraints of decomposers, including low energy density and high activation energy of decomposition. Root-induced priming can accelerate the decomposition of deep soil carbon by providing sufficient energy supply. These findings are crucial for understanding and predicting carbon cycling and climate feedbacks.
NATURE COMMUNICATIONS
(2022)
Article
Geochemistry & Geophysics
Christine Hatte, Maurice Arnold, Arnaud Dapoigny, Valerie Daux, Georgette Delibrias, Diane Du Boisgueheneuc, Michel Fontugne, Caroline Gauthier, Marie-Therese Guillier, Jeremy Jacob, Michel Jaudon, Evelyne Kaltnecker, Jacques Labeyrie, Claude Noury, Martine Paterne, Monique Pierre, Brian Phouybanhdyt, Jean-Jacques Poupeau, Jean-Francois Tannau, Francois Thil, Nadine Tisnerat-Laborde, Helene Valladas
Summary: The Laboratoire des Sciences du Climat et de l'Environnement (LSCE) has operated a radiocarbon dating laboratory for almost 70 years and evolved from ss-decay counting to accelerator mass spectrometry. A major upgrade in 2015 with the installation of MICADAS required adjustments in sample preparation to date smaller samples. This paper summarizes the sample cleaning procedures, chemical purification, and extraction treatment applied at LSCE, as well as reports on blank and reference materials for various sample types.
Article
Environmental Sciences
Charlotte Prud'homme, Peter Fischer, Olaf Joeris, Sergey Gromov, Mathias Vinnepand, Christine Hatte, Hubert Vonhof, Olivier Moine, Andreas Voett, Kathryn E. Fitzsimmons
Summary: Ice core and marine archives provide detailed records of last glacial climate changes. In this study, using earthworm calcite granules, we quantified the warm season land-surface temperatures and precipitation changes in central Europe during the last glacial period. The results show that the Rhine Valley had cooler temperatures and reduced precipitation, and was strongly influenced by westerlies and North Atlantic climate forcing.
COMMUNICATIONS EARTH & ENVIRONMENT
(2022)
Article
Soil Science
Solene Quero, Christine Hatte, Sophie Cornu, Adrien Duvivier, Nithavong Cam, Floriane Jamoteau, Daniel Borschneck, Isabelle Basile-Doelsch
Summary: This study investigates soil carbon dynamics in Arenosols, a soil type that represents 7% of the world's soils but has received little research attention. The results reveal that land use change from forest to vineyard leads to a significant reduction in soil organic carbon (SOC) stocks. However, implementing agricultural practices such as grassing or organic amendment applications could enhance the carbon storage potential of Arenosols.