Molecular Dynamics Simulations of Drug-Conjugated Cell-Penetrating Peptides
Pharmaceuticals, 2023 Cell-penetrating peptides (CPPs) are small peptides capable of translocating through biological membranes carrying various attached cargo into cells and even into the nucleus. They may also participate in transcellular transport.
Márton Ivánczi +3 more
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Molecular dynamics decomposition of temperature-dependent elastic neutron scattering by a protein solution [PDF]
, 2003 Molecular dynamics simulations are performed of bovine pancreatic trypsin inhibitor in a cryosolution over a range of temperatures from 80 to 300 K and the origins identified of elastic dynamic neutron scattering from the solution. The elastic scattering
Smith, Jeremy C. +7 more
core +1 more source
Nonequilibrium Molecular Dynamics Simulations of Coal Ash
Energies, 2020 Both molecular dynamics (MD) and nonequilibrium molecular dynamics (NEMD) simulations were performed to simulate coal ashes using the Guillot-Sator model in this work.
Shi Yu +4 more
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Molecular modelling of cementitious materials: current progress and benefits
RILEM Technical Letters, 2023 Developing new sustainable concrete technology has become an urgent need, requiring faster and deeper insights into the fundamental mechanisms driving the cement hydration reactions. Molecular simulations have the potential to provide such understanding
Aslam Kunhi Mohamed +3 more
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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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Molecular Dynamics Simulation in Arbitrary Geometries for Nanoscale Fluid Mechanics [PDF]
, 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 +5 more sources
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 plastoquinone in solution
, 2001 Molecular dynamics simulations of plastoquinone, an import ant cofactor in the photosynthetic reaction in green plants, are carried out in water solution. Models of both neutral and anionic plastoquinone are built and thoroughly verified.
Eriksson, LA, +2 more
core +4 more sources
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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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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