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The combination of ring closure and spatial constraints has a fundamental effect on the statistics of semiflexible polymers such as DNA. However, studies of the interplay between circularity and constraints are scarce and single-molecule experimental data ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
The molecular ionic surface structure and charge of the electric double layer around a nanodroplet and its structural change induced by hydrophobic effects are measured using vibrational coherent surface scattering spectroscopy, second harmonic scattering, ...
Modeling proton-induced damage in biological systems, in particular in DNA building blocks, is of major concern in studies on cancer proton therapy. This is indeed an extremely complex process and analysis of the mechanism at the molecular level is of cruc ...
This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...
Naturally occurring intrastrand oxidative crosslink lesions have proven to be a potent source of endogenous DNA damage. Among the variety of lesions that can be formed and have been identified, G[8-5]C damage (in which the C8 atom of a guanine is covalentl ...
A review. This Minireview provides a crit. account of the development of allene-contg. advanced functional materials, starting with the design and synthesis of stable and enantiopure building blocks. A variety of systems, including shape-persistent macrocy ...
It is well recognized that base sequence exerts a significant influence on the properties of DNA and plays a significant role in protein-DNA interactions vital for cellular processes. Understanding and predicting base sequence effects requires an extensive ...
An integrated computational approach built on quantum mechanical (QM) methods, purposely tailored inter-and intra-molecular force fields and continuum solvent models combined with time-independent and timedependent schemes to account for nuclear motion eff ...
Molecular chaperones are an essential part of the machinery that avoids protein aggregation and misfolding in vivo. However, understanding the molecular basis of how chaperones prevent such undesirable interactions requires the conformational changes withi ...
