Results 41 to 50 of about 1,164,562 (348)
Molecular dynamics as an approach to study prion protein misfolding and the effect of pathogenic mutations [PDF]
, 2011 Computer simulation of protein dynamics offers unique high-resolution information that complements experiment. Using experimentally derived structures of the natively folded prion protein (PrP), physically realistic dynamics and conformational changes ...
Valerie Daggett +3 more
core +1 more source
Molecular Dynamics Simulation in Arbitrary Geometries for Nanoscale Fluid Mechanics
, 2008 Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems.
Macpherson, Graham Bruce
core +1 more source
Indonesian Journal of Chemistry, 2020 Erlotinib, Afatinib, and WZ4002 are quinazoline derivative compounds and classified as first, second, and third-generation EGFR inhibitor. All inhibitors have been given directly to cancer patients for many years but find some resistance.
Herlina Rasyid +2 more
doaj +1 more source
Computational and Structural Biotechnology Journal, 2023 We present the second update of Wordom, a user-friendly and efficient program for manipulation and analysis of conformational ensembles from molecular simulations.
Angelo Felline +4 more
doaj +1 more source
Bringing Molecular Dynamics Simulation Data into View.
TIBS -Trends in Biochemical Sciences. Regular ed, 2019 Molecular dynamics (MD) simulations monitor time-resolved motions of macromolecules. While visualization of MD trajectories allows an instant and intuitive understanding of dynamics and function, so far mainly static representations are provided in the ...
P. Hildebrand +2 more
semanticscholar +1 more source
Molecular Dynamics Simulation of Polymer-Metal Bonds
, 2008 Molecular simulation is becoming a very powerful tool for studying dynamic phenomena in materials. The simulation yields information about interaction at length and time scales unattainable by experimental measurements and unpredictable by continuum ...
杨振宇 +7 more
core +1 more source
Molecular dynamics simulations of membrane proteins [PDF]
Biophysical Reviews, 2012 Membrane proteins control the traffic across cell membranes and thereby play an essential role in cell function from transport of various solutes to immune response via molecular recognition. Because it is very difficult to determine the structures of membrane proteins experimentally, computational methods have been increasingly used to study their ...
Baştuğ, Turgut, Kuyucak, Serdar
openaire +4 more sources
Journal of Agricultural and Food Chemistry, 2022 In silico tools, such as molecular docking, are widely applied to study interactions and binding affinity of biological activity of proteins and peptides.
A. Vidal-Limon +2 more
semanticscholar +1 more source
Molecular dynamics simulation of macromolecules using graphics processing unit
, 2010 Molecular dynamics (MD) simulation is a powerful computational tool to study the behaviour of macromolecular systems. However, many simulations in this field are limited in spatial or temporal scale by the available computational resource.
Li, Jinghai +6 more
core +1 more source
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