Hydration effect on the optical property of a DNA fiber: First-principles and molecular dynamics studies
文献信息
We have studied the theoretical hydration effect on the optical property of a deoxyribonucleic acid (DNA) double helix fiber. First-principles electronic structure and molecular dynamics simulations reveal that the electronic structure of the DNA fiber varies according to the amount of hydration or the relative humidity. We show that ultraviolet optical conductivity is influenced by hydration structure and DNA deformation, and our findings agree with other theoretical results and experimental observations. Infrared (IR) optical conductivity is estimated by the molecular dynamics approach. The humidity dependence of optical conductivity due to dipole relaxation of water is in close agreement with experimental observations. The theoretical IR absorption spectrum due to DNA vibrations agrees with the experimental spectrum. We discuss deformation and screening effects of the DNA fiber on humidity dependence of the optical spectra.
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Physical Chemistry Chemical Physics

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.














