Global ETD Search
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Showing 1 to 4 of 4 for “"polarizable molecular dynamics"”.
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Dynamics and Electrostatics of Membrane Proteins using Polarizable Molecular Dynamics Simulations
… critical to many biological processes, including molecular transport, signal transduction, and cellular interactions. Through the use of molecular dynamics (MD) simulations, we are able to model this environment at an atomistic scale. However, traditionally used nonpolarizable force fields (FF) …
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Investigating the Electrostatic Properties and Dynamics of Amyloidogenic Proteins with Polarizable Molecular Dynamics Simulations
… amyloidogenic proteins form similar supramolecular fibril structures that are highly stable and resistant to physical and chemical denaturation. AD is characterized by two toxic lesions: extracellular amyloid β-peptide (Aβ) plaques and intracellular neurofibrillary tangles composed of …
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Exploring the Forces Underlying the Dynamics and Energetics of G-quadruplexes with Polarizable Molecular Dynamics Simulations
… a greater understanding of GQ structure and dynamics and molecular dynamics (MD) simulations are well suited to provide these fundamental insights. Previous MD simulations of GQs have provided limited information due to inaccuracies in their models, namely the nonpolarizable nature of their …
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Structural Dynamics and Electrostatic Properties of the VEGF and PIM-1 Oncogenic Promoter G-Quadruplexes from Polarizable Molecular Dynamics Simulations
… we employed conventional and enhanced sampling molecular dynamics simulations on two oncogenic GQ structures with the Drude polarizable force field to gain crucial insights into structural and electrostatic properties contributing to overall GQ stability and potential small-molecule binding …