Calculations of interaction energies of ellipticine derivatives with DNA base pairs

Literature Information

Publication Date 2004-03-03
DOI 10.1039/B400471J
Impact Factor 3.676
Authors

Martin Dračínský, Obis Castaño


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Abstract

Properties of various derivatives of ellipticine and their stacking interactions with adenine–thymine and guanine–cytosine base pairs were investigated with an ab initio correlated method. The dependence of the interaction energy on the distance between an intercalator and a base-pair and on the twist angle between them was studied. The results were compared with three empirical potentials, two of which being based on the AMBER force field and the other one based on the Lifson–Hagler empirical potential. The global interaction energy minima geometries of three systems were searched. The performance of the empirical potentials is discussed.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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