Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Gkionis, K; Kruse, H; Sponer, J, 2016: Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12(4), p. 2000 - 2016, doi: 10.1021/acs.jctc.5b01025