Ontology highlight
ABSTRACT:
SUBMITTER: Paulikat M
PROVIDER: S-EPMC9806827 | biostudies-literature | 2022 Dec
REPOSITORIES: biostudies-literature
Paulikat Mirko M Aranda Juan J Ippoliti Emiliano E Orozco Modesto M Carloni Paolo P
The journal of physical chemistry letters 20221220 51
Native electrospray ionization-ion mobility mass spectrometry (N-ESI/IM-MS) is a powerful approach for low-resolution structural studies of DNAs in the free state and in complex with ligands. Solvent vaporization is coupled with proton transfers from ammonium ions to the DNA, resulting in a reduction of the DNA charge. Here we provide insight into these processes by classical molecular dynamics and quantum mechanics/molecular mechanics free energy calculations on the d(GpCpGpApApGpC) heptamer, f ...[more]