Author

P. Vallurupalli

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Biophysics· 1

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Approach:mechanistic / dynamical model· 1 Research Focus:protein folding & dynamics· 1 Assay:structural biology· 1

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J. Mondal· 1 shared L. E. Kay· 1 shared N. Ahalawat· 1 shared S. Pandit· 1 shared

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2018-2018 · peak 1/yr

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1 shared paperBiophysics

J. Mondal

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1 paper

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BiophysicsbioRxivFeb 4, 2018

Atomic Resolution Mechanism of Ligand Binding to a Solvent Inaccessible Cavity in T4 Lysozyme

J. Mondal, N. Ahalawat, S. Pandit…·P. Vallurupalli

This study uses molecular dynamics simulations to reveal the atomistic mechanism of benzene binding to a solvent-inaccessible cavity in L99A T4L, showing that subtle helix movements enable rapid ligand access without large conformational changes.

DOI 10.1371/journal.pcbi.1006180

structural biologymechanistic / dynamical model

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