Results 21 to 30 of about 7,568,994 (301)
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 modelling of meso- and nanoscale dynamics [PDF]
, 2008 Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models.
Kalweit, Marco
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Molecular dynamics simulations and drug discovery
BMC Biology, 2011 This review discusses the many roles atomistic computer simulations of macromolecular (for example, protein) receptors and their associated small-molecule ligands can play in drug discovery, including the identification of cryptic or allosteric binding ...
Durrant Jacob D, McCammon J Andrew
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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 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
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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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Pulling polymers on energetically disordered surfaces: molecular dynamics tests of linear and non-linear response [PDF]
, 2013 We present equilibrium and non-equilibrium molecular dynamics simulations of flexible polymer chains absorbed on heterogeneous surfaces. The surfaces are flat but energetically disordered, as they consist of a random mixture of weakly and more strongly ...
Sluckin, Tim +2 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 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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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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