Article
Chemistry, Multidisciplinary
Suvrat Chowdhary, Robert Franz Schmidt, Anil Kumar Sahoo, Tiemo Tom Dieck, Thomas Hohmann, Boris Schade, Kerstin Brademann-Jock, Andreas F. Thuenemann, Roland R. Netz, Michael Gradzielski, Beate Koksch
Summary: Advanced peptide-based nanomaterials have great potential in pharmaceutical and biomedical applications. Introducing fluorine into peptides allows for control of their biophysical properties and intermolecular interactions. This study systematically investigates the impact of fluorination on peptide structure and self-assembly by designing amphipathic peptides with different degrees of fluorination. The results demonstrate that fluorination plays a crucial role in peptide fibrillation and hydrogel formation. Molecular simulations provide insights into the role of electrostatically driven intra-chain and inter-chain interactions modulated by side chain fluorination in the self-organization of peptides.
Article
Biochemistry & Molecular Biology
Hongyue Zhang, Tengyan Xu, Juan Liang, Bihan Wu, Xuejiao Yang, Jing Wang, Ziao Zhou, Huaimin Wang
Summary: Cells use dynamic self-assembly to construct functional structures, and mimicking this phenomenon using natural biological small molecules is challenging. This study reports the dynamic microfiber formation of nucleopeptide driven by guanosine triphosphate (GTP) and reveals the mechanism behind it. Furthermore, the formation of microfibers can be controlled by diffusion-driven GTP gradients and microfluidic methods.
Article
Chemistry, Physical
Patricia Gomez-Gutierrez, Jaime Rubio-Martinez, Juan J. Perez
Summary: This study investigates the conformational profile of Balaram's peptide in different solvents using computational methods. The results reveal the significant influence of solvents on the peptide's conformation, supporting previous experimental findings and providing further insights.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Rachael Youngworth, Benoit Roux
Summary: Molecular dynamics simulations were used to investigate the influence of externally applied potential on the fluorescence of di-8-ANEPPS embedded in a membrane. The calculations successfully reproduced the experimentally observed shifts in emission wavelength as a function of voltage, providing insight into the various factors affecting membrane-bound dye fluorescence.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Yu. D. Fomin, L. N. Dzhavadov, E. N. Tsiok, V. N. Ryzhov, V. V. Brazhkin
Summary: This study presents an experimental and computational investigation of the thermodynamic properties of methanol under high pressure. The results show inconsistencies between existing experimental data and NIST approximations, as well as unsatisfactory agreement between molecular simulation and experimental data. The findings highlight the need for improved computational models of methanol.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Chemistry, Multidisciplinary
Marcus Muller, Volker Abetz
Summary: This passage discusses the application of porous polymer and copolymer membranes for ultrafiltration and water purification, as well as the formation of isoporous membranes using block copolymers. Understanding the spatiotemporal structure evolution and the interplay of multiple nonequilibrium processes is essential for optimizing membrane performance and fabrication processes.
Article
Chemistry, Multidisciplinary
Natalia Kulik, Babak Minofar, Adam Jugl, Miloslav Pekar
Summary: Hyaluronic acid, a naturally occurring carbohydrate biopolymer, has wide applications in cosmetics, medicine, and material science. This study compares the interactions between hyaluronic acid polymers and polyarginine peptides using both experimental and computational investigations, and explores how the properties of hyaluronan-arginine particles can be modulated by varying the length and molar ratio of the peptides.
Article
Chemistry, Physical
Wujie Wang, Zhenghao Wu, Johannes C. B. Dietschreit, Rafael Gomez-Bombarelli
Summary: In this study, a general stochastic method called DiffSim is proposed to learn pair interactions from data using differentiable simulations. The method uses molecular dynamics simulations and stochastic gradient descent to directly learn interaction potentials based on structural observables. DiffSim is flexible and can simultaneously simulate and optimize multiple systems, such as different temperatures or compositions. The results show that DiffSim can explore a wider functional space of pair potentials compared to traditional methods like iterative Boltzmann inversion. The methods can also be used to simultaneously fit potentials for simulations at different compositions and temperatures to improve transferability.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Medicinal
Bart M. H. Bruininks, Tsjerk A. Wassenaar, Ilpo Vattulainen
Summary: In molecular simulations, periodic boundary conditions are commonly used to avoid surface effects. However, this can result in broken molecular assemblies which complicates data interpretation. To address this issue, we propose MDVWhole, an open-source algorithm capable of repairing broken assemblies caused by periodic boundary conditions. This method is efficient and suitable for processing both individual simulation frames and long trajectories with millions of points.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Multidisciplinary Sciences
Ivan Gnusov, Stella Harrison, Sergey Alyatkin, Kirill Sitnik, Julian Toepfer, Helgi Sigurdsson, Pavlos Lagoudakis
Summary: In this study, the rotating bucket experiment was realized for the optically trapped quantum fluid of light based on the exciton-polariton Bose-Einstein condensate in a semiconductor microcavity. The appearance of quantized vortices was observed, providing a means for fundamental studies of different superfluids.
Article
Multidisciplinary Sciences
Poutoum P. Samire, Bo Zhuang, Bertrand Legeret, Angel Baca-Porcel, Gilles Peltier, Damien Sorigue, Alexey Aleksandrov, Frederic Beisson, Pavel Mueller
Summary: Ongoing climate change is driving the search for renewable and carbon-neutral alternatives to fossil fuels. Pho-tocatalytic conversion of fatty acids to hydrocarbons by fatty acid photodecarboxylase (FAP) represents a promising route to green fuels. Chlorella variabilis FAP (CvFAP) has higher catalytic activity on n-octanoic acid, in part, due to an autocatalytic effect of its n-heptane product.
Article
Chemistry, Inorganic & Nuclear
Emily Hoffer, Brian P. Niebuhr, Kristof Pota, Timothy M. Schwartz, Marianne E. Burnett, Timothy J. Prior, Horst Puschmann, Kayla N. Green
Summary: The growth of the library of tetraaza macrocyclic pyridinophane ligands offers potential for treating neurodegenerative diseases. This study discovered a helical structure formed by (PyN3Cu)-Py-OH at pH 6.5, driven by pH-dependent keto-enol tautomerization and perchlorate templating. This finding highlights the importance of tautomerization and pH in pyridinophane complexes.
INORGANICA CHIMICA ACTA
(2022)
Article
Chemistry, Physical
H. J. Jonas, S. G. Stuij, P. Schall, P. G. Bolhuis
Summary: Researchers have developed a protocol based on a combination of theoretical Casimir potentials and angular switching functions to establish a model for synthetic colloidal patchy particles. By optimizing model parameters through Monte Carlo simulations, they were able to match experimental observations. This approach provides a systematic way to accurately model critical Casimir induced patchy particle interactions for large-scale simulations.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Medicinal
Marine Bugnon, Mathilde Goullieux, Ute F. Rohrig, Marta A. S. Perez, Antoine Daina, Olivier Michielin, Vincent Zoete
Summary: Computer-aided drug design tools play a crucial role in supporting and accelerating the steps of drug discovery, with structure-based approaches using the three-dimensional structure of the targeted biomacromolecule as a major source of information. Generating parameters for small molecules remains challenging due to the large number of existing chemical groups. The updated version of SwissParam provides various new features, including the ability to set up covalent ligands and import molecules from different file formats or via a molecular sketcher.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Computer Science, Software Engineering
Anton Raskovalov, Platon Surkov
Summary: azTotMD 2.0 is a parallel molecular dynamics program that incorporates conventional algorithms, a novel radiative thermostat, and a temperature-dependent force field. It can simulate various phenomena.
Article
Biochemistry & Molecular Biology
Signe Holm Nielsen, Alan J. Mouton, Kristine Y. DeLeon-Pennell, Federica Genovese, Morten Karsdal, Merry L. Lindsey
Article
Cardiac & Cardiovascular Systems
Merry L. Lindsey, Mira Jung, Andriy Yabluchanskiy, Presley L. Cannon, Rugmani Padmanabhan Iyer, Elizabeth R. Flynn, Kristine Y. DeLeon-Pennell, Fritz M. Valerio, Courtney L. Harrison, Crystal M. Ripplinger, Michael E. Hall, Yonggang Ma
CARDIOVASCULAR RESEARCH
(2019)
Article
Cardiac & Cardiovascular Systems
Daria Ilatovskaya, Ganesh Halade, Kristine Y. DeLeon-Pennell
AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY
(2019)
Article
Biochemistry & Molecular Biology
Amy D. Bradshaw, Kristine Y. DeLeon-Pennell
Article
Cardiac & Cardiovascular Systems
Michael J. Daseke, Mavis A. A. Tenkorang-Impraim, Yonggang Ma, Upendra Chalise, Shelby R. Konfrst, Michael R. Garrett, Kristine Y. DeLeon-Pennell, Merry L. Lindsey
JOURNAL OF MOLECULAR AND CELLULAR CARDIOLOGY
(2020)
Review
Biochemistry & Molecular Biology
Kristine Y. DeLeon-Pennell, Thomas H. Barker, Merry L. Lindsey
Editorial Material
Cardiac & Cardiovascular Systems
Baylee Westbury, Dawson Bolus, Kristine Y. DeLeon-Pennell
AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY
(2021)
Article
Cardiac & Cardiovascular Systems
Merry L. Lindsey, Lisandra E. de Castro Bras, Kristine Y. DeLeon-Pennell, Nikolaos G. Frangogiannis, Ganesh Halade, Caitlin C. O'Meara, Francis G. Spinale, Zamaneh Kassiri, Jonathan A. Kirk, Petra Kleinbongard, Crystal M. Ripplinger, Keith R. Brunt
Summary: This article summarizes the authors' consensus on how to select the optimal model for conducting experiments in cardiac research, aiming to establish rigor and reproducibility in cardiac physiology research.
AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY
(2021)
Review
Cardiac & Cardiovascular Systems
Merry L. Lindsey, Keith R. Brunt, Jonathan A. Kirk, Petra Kleinbongard, John W. Calvert, Lisandra E. de Castro Bras, Kristine Y. DeLeon-Pennell, Dominic P. Del Re, Nikolaos G. Frangogiannis, Stefan Frantz, Richard J. Gumina, Ganesh V. Halade, Steven P. Jones, Rebecca H. Ritchie, Francis G. Spinale, Edward B. Thorp, Crystal M. Ripplinger, Zamaneh Kassiri
Summary: This study evaluated different methods for inducing myocardial infarction in mouse models, identified opportunities for consolidating methods, and recognized that reperfused and nonreperfused myocardial infarctions yield different responses. The overall goal of compiling this consensus statement is to unify best practices regarding mouse myocardial infarction models to enhance interpretation and enable comparative examination across studies and laboratories. These guidelines aim to establish rigor and reproducibility, providing greater potential for clinical translation.
AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY
(2021)
Review
Biochemistry & Molecular Biology
Alexa Corker, Lily S. Neff, Philip Broughton, Amy D. Bradshaw, Kristine Y. DeLeon-Pennell
Summary: This article provides a detailed overview of the role of immune cells in maintaining heart health during homeostasis and their involvement in cardiac injury and inflammation. It also discusses the changes in immune cell populations and the regulatory factors in response to pathologies such as myocardial infarction and pressure overload.
Article
Cardiac & Cardiovascular Systems
Philip Broughton, Miguel Troncoso, Alexa Corker, Alexus Williams, Dawson Bolus, Gualberto Munoz, Caroline McWhorter, Hallie Roerden, Penny Huebsch, Kristine Y. DeLeon-Pennell
Summary: This study aimed to generate a quantitative profile of electrocardiograms (ECGs) to confirm the success of permanent coronary artery ligation surgeries. The results showed that the QRS complex and R-S amplitude were significantly different after ligation compared to baseline. Changes in the QRS complex at 1 and 5 minutes were linked to surgical success, while the R-S amplitude remained non-significant. The area under the QRS complex 1 minute after ligation could improve reproducibility in myocardial infarction surgeries.
AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY
(2022)
Review
Cardiac & Cardiovascular Systems
Maya Learmonth, Alexa Corker, Shaoni Dasgupta, Kristine Y. DeLeon-Pennell
Summary: This review focuses on the regulation of cardiac fibrosis by lymphocyte subsets, particularly CD4(+) and CD8(+) T cells, and their effects on fibroblasts and cardiac remodeling. It also highlights the need for further exploration of the interactions between T cells and fibroblasts for understanding and treating cardiac fibrosis and heart failure.
AMERICAN JOURNAL OF PHYSIOLOGY-HEART AND CIRCULATORY PHYSIOLOGY
(2023)
Article
Physiology
C. Alex Colvert, Kennedy P. Hawkins, Marharyta Semenikhina, Mariia Stefanenko, Olesia Pavlykivska, Jim C. Oates, Kristine Y. DeLeon-Pennell, Oleg Palygin, Justin P. Van Beusecum
Summary: Increased mechanical endothelial stretch regulates endothelial activation and immunological synapse interface formation in renal endothelial cells in a sex-dependent manner.
AMERICAN JOURNAL OF PHYSIOLOGY-RENAL PHYSIOLOGY
(2023)
Article
Physiology
Iuliia Polina, Mark Domondon, Rebecca Fox, Anastasia Sudarikova, Miguel Troncoso, Valeriia Y. Vasileva, Yuliia Kashyrina, Monika Beck Gooz, Ryan S. Schibalski, Kristine Y. DeLeon-Pennell, Wayne R. Fitzgibbon, Daria Ilatovskaya
AMERICAN JOURNAL OF PHYSIOLOGY-RENAL PHYSIOLOGY
(2020)
Review
Physiology
Mark Domondon, Anna B. Nikiforova, Kristine Y. DeLeon-Pennell, Daria Ilatovskaya
AMERICAN JOURNAL OF PHYSIOLOGY-RENAL PHYSIOLOGY
(2019)