Results 41 to 50 of about 6,542,741 (296)
Harvesting graphics power for MD simulations [PDF]
Molecular Simulation, 2008 12 pages, 5 figures.
van Meel, J.A. +4 more
openaire +5 more sources
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
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 +13 more
wiley +1 more source
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 +17 more
wiley +1 more source
Indonesian Journal of ChemistryIndonesia's rich flora has long been used in traditional herbal medicine, and scientific research is now confirming the health benefits of these plants.
Agus Dwi Ananto +3 more
doaj +1 more source
A Local Region Molecular Dynamics Simulation Method for Nanoscale Sliding Contacts
Chinese Journal of Mechanical Engineering, 2018 Computational efficiency and accuracy always conflict with each other in molecular dynamics (MD) simulations. How to enhance the computational efficiency and keep accuracy at the same time is concerned by each corresponding researcher.
Rui-Ting Tong, Geng Liu, Tian-Xiang Liu
doaj +1 more source
Three-dimensional solvation structure of ethanol on carbonate minerals
Beilstein Journal of Nanotechnology, 2020 Calcite and magnesite are important mineral constituents of the earth’s crust. In aqueous environments, these carbonates typically expose their most stable cleavage plane, the (10.4) surface.
Hagen Söngen +10 more
doaj +1 more source
A Review on the Application of Molecular Dynamics to the Study of Coalbed Methane Geology
Frontiers in Earth Science, 2021 Over the last three decades, molecular dynamics (MD) has been extensively utilized in the field of coalbed methane geology. These uses include but are not limited to 1) adsorption of gaseous molecules onto coal, 2) diffusion of gaseous molecules into ...
Song Yu +13 more
doaj +1 more source
Rethinking plastic waste: innovations in enzymatic breakdown of oil‐based polyesters and bioplastics
FEBS Open Bio, EarlyView.Plastic pollution remains a critical environmental challenge, and current mechanical and chemical recycling methods are insufficient to achieve a fully circular economy. This review highlights recent breakthroughs in the enzymatic depolymerization of both oil‐derived polyesters and bioplastics, including high‐throughput protein engineering, de novo ...
Elena Rosini +2 more
wiley +1 more source
FEBS Open Bio, EarlyView.Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei +3 more
wiley +1 more source