Biochemists often wish to compute surface areas of proteins. A variety of algorithms have been developed for this task, but they are designed for traditional single-processor architectures. The current trend in computer hardware is towards increasingly parallel architectures for which these algorithms are not well suited. We describe a parallel, stochastic algorithm for molecular surface area computation that maps well to the emerging multi-core architectures. Our algorithm is also progressive, providing a rough estimate of surface area immediately and refining this estimate as time goes on. Furthermore, the algorithm generates points on the molecular surface which can be used for point-based rendering. We demonstrate a GPU implementation of our algorithm and show that it compares favorably with several existing molecular surface computation programs, giving fast estimates of the molecular surface area with good accuracy.
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http://dx.doi.org/10.1016/j.jmgm.2008.03.001 | DOI Listing |
ACS Appl Mater Interfaces
January 2025
Instituto de Ciencia de Materiales de Barcelona (ICMAB-CSIC), Campus UAB, Carrer dels Til·lers, s/n, Bellaterra, 08193 Barcelona, Spain.
The influence of the film/substrate interface and the role of film thickness on the structural transition temperature for thin films of the asymmetric BTBT derivative 7-decyl-2-phenyl[1]benzothieno[3,2-][1]-benzothiophene (Ph-BTBT-10) have been addressed by using Kelvin probe force microscopy (KPFM) and synchrotron grazing incidence wide angle X-ray scattering (GIWAXS). Our data strongly suggest that the structural transformation from a single-layer phase to the thermodynamically stable bilayer structure develops from the bottom of the film to its surface. Contrary to observations in other organic semiconductor films, notably, the thinner the Ph-BTBT-10 film, the lower is the transition temperature.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Department of Chemistry, Iowa State University, Ames, Iowa 50011-3111, United States.
Intracellular delivery of proteins can directly impact dysregulated and dysfunctional proteins and is a key step in the fast growing field of protein therapeutics. The vast majority of protein-delivery systems enter cells through endocytic pathways, but endosomal escape is a difficult and inefficient process, demanding fundamentally different methods of delivery. We report ultrasmall cationic molecularly imprinted nanoparticles that bind protein targets with high specificity through their uniquely distributed surface lysine groups.
View Article and Find Full Text PDFDrug Deliv Transl Res
January 2025
i3S - Instituto de Investigação e Inovação em Saúde, University of Porto, Rua Alfredo Allen 208, 4200-135, Porto, Portugal.
Glioblastoma presents a significant treatment challenge due to the blood-brain barrier (BBB) hindering drug delivery, and the overexpression of matrix metalloproteinases (MMPs), which promotes tumor invasiveness. This study introduces a novel nanostructured lipid carrier (NLC) system designed for the delivery of batimastat, an MMP inhibitor, across the BBB and into the glioblastoma microenvironment. The NLCs were functionalized with epidermal growth factor (EGF) and a transferrin receptor-targeting construct to enhance BBB penetration and entrapment within the tumor microenvironment.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Center for Nanomedicine, Institute for Basic Science (IBS), Seoul 03722, Republic of Korea.
Perpendicular nanochannel creation of two-dimensional (2D) nanostructures requires highly controlled anisotropic drilling processes of the entire structure via void formation. However, chemical approaches for the creation of porosity and defects of 2D nanostructures have been challenging due to the strong basal plane chemical stability and the use of harsh reactants, tending to give randomly corroded 2D structures. In this study, we introduce Lewis acid-base conjugates (LABCs) as molecular drillers with attenuated chemical reactivity which results in the well-defined perpendicular nanochannel formation of 2D TiS nanoplates.
View Article and Find Full Text PDFLangmuir
January 2025
Department of Mechanical & Aerospace Engineering, The George Washington University, Washington, District of Columbia 20052, United States.
The effects of termination functional groups of the TiCT MXene membrane on the structural and dynamics properties of nearby water molecules and foulants are investigated through molecular dynamics simulations. The simulation results show that a much denser water layer can be formed at the vicinity of hydroxyl (OH) termination than that near fluorine (F) or oxygen (O) termination. Particular focus is given to the molecular binding properties of β-d-mannuronic acid (M) and α-l-guluronic acid (G) alginate monomers on the MXene membrane surface with different termination groups.
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