Results 41 to 50 of about 979,411 (289)

A methionine‐lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase

FEBS Letters, EarlyView.
This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel, Carl P. O. Helmer, Shani Zev, Ronja Driller, Emily Buhr, Markus Reinbold, Renana Schwartz, Gabriel Foley, Mikael Boden, Daniel Garbe, Gerhard Schenk, Dan Thomas Major, Bernhard Loll, Thomas Brück   +13 more
wiley   +1 more source

Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A

Molecules, 2016
The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration ...
Manuela Maurer, Stephanie B. A. de Beer, Chris Oostenbrink   +2 more
doaj   +1 more source

Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations

Agronomy, 2023
Soil organic matter (SOM) is composed of a complex and heterogeneous mixture of organic compounds, which poses a challenge in understanding it on an atomistic level.
Yerko Escalona, Drazen Petrov, Edgar Galicia-Andrés, Chris Oostenbrink   +3 more
doaj   +1 more source

Statistical Error in Particle Simulations of Hydrodynamic Phenomena

, 2002
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of particles ...
Alejandro L. Garcia, Alexander, Alexander, Alexander, Allen, Bird, Feller, Frenkel, Fürth, Gang He, Garcia, Garcia, Garcia, Ghosal, Hadjiconstantinou, Hadjiconstantinou, Johnson, Landau, Landau, Landau, Liu, Malek-Mansour, Martin Z. Bazant, Nicolas G. Hadjiconstantinou, Taylor   +24 more
core   +1 more source

Transversal inhomogeneities in dilute vibrofluidized granular fluids [PDF]

, 2002
The spontaneous symmetry breaking taking place in the direction perpendicular to the energy flux in a dilute vibrofluidized granular system is investigated, using both a hydrodynamic description and simulation methods.
E. Livne, E.L. Grossman, F. Moreno, H.J. Schlichting, H.M. Jaeger, I. Goldhirsch, J. Eggers, J. Javier Brey, J.J. Brey, J.J. Brey, J.J. Brey, J.J. Brey, M. J. Ruiz-Montero, P. Sunthar, R. García-Rojo, S. McNamara, S. McNamara   +16 more
core   +2 more sources

Peroxidasin enables melanoma immune escape by inhibiting natural killer cell cytotoxicity

Molecular Oncology, EarlyView.
Peroxidasin (PXDN) is secreted by melanoma cells and binds the NK cell receptor NKG2D, thereby suppressing NK cell activation and cytotoxicity. PXDN depletion restores NKG2D signaling and enables effective NK cell–mediated melanoma killing. These findings identify PXDN as a previously unrecognized immune evasion factor and a potential target to improve
Hsu‐Min Sung, David Bickel, Lena C. M. Krause, Daria Ezeriņa, Christian Ickes, Julian Wojtachnia, Christine S. Gibhardt, Magdalena Shumanska, Khadija Wahni, Andrea Paluschkiwitz, Julia Malo Pueyo, Ekaterina Baranova, Wim Vranken, Hedwig Stanisz, Ioana Stejerean‐Todoran, Michael P. Schön, Joris Messens, Ivan Bogeski   +17 more
wiley   +1 more source

Coupling different levels of resolution in molecular simulations

, 2009
Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency.
Kremer, Kurt, Poblete, Simon, Praprotnik, Matej, Site, Luigi Delle   +3 more
core   +1 more source

Molecular simulations of supercapacitors

, 2023
Supercapacitors are energy storage devices with the ability to deliver and store energy at a fast rate. Therefore, they are mainly utilised in applications where a fast response time is required, e.g. regenerative braking systems of vehicles and for balancing the supply and demand of intermittent renewable energy.
openaire   +2 more sources

Keratin 19 as a prognostic marker and contributing factor of metastasis and chemoresistance in high‐grade serous ovarian cancer

Molecular Oncology, EarlyView.
Keratin 19 (KRT19) is overexpressed in high‐grade serous ovarian cancer with high levels of Kallikrein‐related peptidases (KLK) 4–7 and is associated with poor survival. In vivo analyses demonstrate that elevated KRT19 increases peritoneal tumour burden.
Sophia Bielesch, Isabel Vogel, Sina Nokodian, Johanna Moeller, Antonia Blechschmidt, Vicky Hecht, Vanessa Kuentzel, Katharina Thiedig, Melissa Schwab, Oliver Schilling, Holger Bronger, Marion Kiechle, Viktor Magdolen, Tobias Dreyer   +13 more
wiley   +1 more source

DFT study of frontier orbitals and NLO properties of a phenanthroline and nitrophenol complex

Scientific Reports
The hydrogen-bond charge transfer complex (HB-CTC) formed between the donor, 1,10-phenanthroline (Phen), and the π-acceptor, p-nitrophenol (PNP), has been thoroughly investigated through theoretical studies.
Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Mitra Dabbagh Hosseini Pour, Jaber Jahanbin Sardroodi   +3 more
doaj   +1 more source