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Chemistry

Theoretical chemistry & modeling

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Displaying 26 - 50 of 325

Conformational dynamics of the hepatitis B virus pre-genomic RNA on multiple time scales: implications for viral replication

September 30, 2022
Author(s)
Lucasz T. Olenginski, Wojciech K. Kasprzak, Christina Bergonzo, Bruce A. Shapiro, Theodore Kwaku Dayie
HBV replication is initiated by the binding of polymerase (P) to epsilon (ε), a 61 nucleotide (nt) cis -acting regulatory stem-loop RNA located at the 5′-end of the pregenomic RNA (pgRNA). This interaction triggers protein-primed reverse transcription and

PrepareForLeap: An automated tool for fast PDB-to-parameter generation

March 23, 2022
Author(s)
Daniel R. Roe, Christina Bergonzo
Setting up molecular dynamics simulations from experimentally determined structures is often complicated by a variety of factors, particularly the inclusion of carbohydrates, since these have several forms which can be linked in a variety of ways. Here we
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