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This book discusses how biological molecules exert their function
and regulate biological processes, with a clear focus on how
conformational dynamics of proteins are critical in this respect.
In the last decade, the advancements in computational biology,
nuclear magnetic resonance including paramagnetic relaxation
enhancement, and fluorescence-based ensemble/single-molecule
techniques have shown that biological molecules (proteins, DNAs and
RNAs) fluctuate under equilibrium conditions. The conformational
and energetic spaces that these fluctuations explore likely contain
active conformations that are critical for their function. More
interestingly, these fluctuations can respond actively to external
cues, which introduces layers of tight regulation on the biological
processes that they dictate. A growing number of studies have
suggested that conformational dynamics of proteins govern their
role in regulating biological functions, examples of this
regulation can be found in signal transduction, molecular
recognition, apoptosis, protein / ion / other molecules
translocation and gene expression. On the experimental side, the
technical advances have offered deep insights into the
conformational motions of a number of proteins. These studies
greatly enrich our knowledge of the interplay between structure and
function. On the theoretical side, novel approaches and detailed
computational simulations have provided powerful tools in the study
of enzyme catalysis, protein / drug design, protein / ion / other
molecule translocation and protein folding/aggregation, to name but
a few. This work contains detailed information, not only on the
conformational motions of biological systems, but also on the
potential governing forces of conformational dynamics (transient
interactions, chemical and physical origins, thermodynamic
properties). New developments in computational simulations will
greatly enhance our understanding of how these molecules function
in various biological events.
As one of the typical intermolecular interactions, hydrogen-bonding
plays a significant role in molecular structure and function. When
the hydrogen bond research system is connected with the photon, the
hydrogen-bonding effect turns to an excited-state one influencing
photochemistry, photobiology, and photophysics. Thus, the hydrogen
bond in an excited state is a key topic for understanding the
excited-state properties, especially for optoelectronic or
luminescent materials.The approaches presented in this book include
quantum chemical calculation, molecular dynamics simulation and
ultrafast spectroscopy, which are strong tools to investigate the
hydrogen bond. Unlike other existing titles, this book combines
theoretical calculations and experiments to explore the nature of
excited-state hydrogen bonds. By using these methods, more details
and faster processes involved in excited-state dynamics of hydrogen
bond are explored.This highly interdisciplinary book provides an
overview of leading hydrogen bond research. It is essential reading
for faculties and students in researching photochemistry,
photobiology and photophysics, as well as novel optoelectronic
materials, fluorescence probes and photocatalysts. It will also
guide research beginners to getting a quick start within this
field.
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