Global ETD Search
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Showing 1 to 4 of 4 for “"Ligand Unbinding"”.
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Fluctuations and Instantons in Complex Landscapes: From Ligand Unbinding to Proton Transfer
… These properties confound simulation of ligand binding and catalysis, inflating the scale of the problem to one tractable only with a considerable outlay of resources. In an attempt to ameliorate this restriction, several techniques are developed to accelerate biomolecular simulations …
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Steered molecular dynamics: a tool to investigate molecular interactions
Steered molecular dynamics (SMD) induces unbinding of ligands and conformational changes in biomolecules on time scales accessible to molecular dynamics simulations. Time-dependent external forces are applied to a system, and the response of the system is analyzed. In this work, the application of …
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Molecular Dynamics Studies Of Mechanical Proteins
Submitted by Meng Tao (mengtao2@illinois.edu) on 2012-10-12T21:57:11Z No. of bitstreams: 1 Gao.pdf: 9119034 bytes, checksum: 8168709697a06acf2321b34e9a51cce1 (MD5)
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Investigation of structural dynamics and the function of membrane proteins with computational techniques
… the conformational dynamics of a model peptide, ligand unbinding from a protein, and folding/unfolding energy landscape of a peptide.