D. Theodorou

Binding of Anthracyclines Within DNA–Topoisomerase ΙΙ Cleavage Complexes: Thermodynamics and Interactions

All-atom molecular dynamics simulations of anthracycline–DNA–topoisomerase II (TOPII) cleavage complexes are undertaken in an aqueous environment, with particular emphasis on their thermodynamic description, using the double-decoupling method. Both the TOPIIα and TOPIIβ isoforms are considered herein, with doxorubicin...