Mechanism of action of HBV capsid assembly modulators predicted from binding to early assembly intermediates
Anna Pavlova, Leda Bassit, Bryan D. Cox, Maksym Korablyov, Christophe J. Chipot, Kiran Verma, Olivia Ollinger Russell, Raymond F. Schinazi, James C. Gumbart
The paper uses molecular dynamics simulations to study HBV capsid assembly modulators, identifying structures that predict assembly outcomes and discovering compounds with anti-viral activity.
bioRxiv · Mar 23, 2020 · PreprintMolecular Biology