Results 21 to 30 of about 15,544 (215)
Molecular dynamics simulations on dextran hydrogels
e-Polymers, 2013 To probe the detailed structure of dextran hydrogels, periodical models for three dextran hydrogel systems with different dextran contents have been constructed and compared using molecular dynamic simulations.
Chen Jun +4 more
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Dynamics of riboswitches: Molecular simulations [PDF]
Biochimica et Biophysica Acta (BBA) - Gene Regulatory Mechanisms, 2014 Riboswitch RNAs play key roles in bacterial metabolism and represent a promising new class of antibiotic targets for treatment of infectious disease. While many studies of riboswitches have been performed, the exact mechanism of riboswitch operation is still not fully understood at the atomistic level of detail.
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Molecular Dynamics Simulation for All [PDF]
Neuron, 2018 The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery has expanded dramatically in recent years. These simulations capture the behavior of proteins and other biomolecules in full atomic detail and at very fine temporal resolution.
Scott A, Hollingsworth, Ron O, Dror
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Steered Molecular Dynamics Simulations Study on FABP4 Inhibitors
Molecules, 2023 Ordinary small molecule de novo drug design is time-consuming and expensive. Recently, computational tools were employed and proved their efficacy in accelerating the overall drug design process. Molecular dynamics (MD) simulations and a derivative of MD,
Rosario Tomarchio +6 more
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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
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Extended Dislocations in Plastically Deformed Metallic Nanoparticles
Nanomaterials and Nanotechnology, 2016 In the present study, the sawtooth nature of compressive loading of metallic nanoparticles is observed using a molecular dynamics simulation. The atomic structure evolution confirmed that extended dislocations are the main defects split into two ...
Bin Zheng +3 more
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Molecular basis of Bcl-X(L)-p53 interaction: insights from molecular dynamics simulations. [PDF]
PLoS ONE, 2011 Bcl-X(L), an antiapoptotic Bcl-2 family protein, plays a central role in the regulation of the apoptotic pathway. Heterodimerization of the antiapoptotic Bcl-2 family proteins with the proapoptotic family members such as Bad, Bak, Bim and Bid is a ...
Nagakumar Bharatham +2 more
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Molecular dynamics simulations of cascade events in AlN
Results in Materials, 2023 The radiation tolerance and the ability to retain its piezoelectric response make aluminum nitride (AlN) a good candidate for emerging sensing technologies in nuclear reactor environments.
Michaela Kempner +3 more
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The structural integrity of human TFF1 under reducing conditions
Redox BiologyThe trefoil factor family (TFF) comprises three secretory peptides (TFF1, TFF2, TFF3) that regulate diverse physiological processes to maintain gastrointestinal mucosal integrity and homeostasis.
Dilsah Nur Elmaci +4 more
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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