Classical dynamical density functional theory: from fundamentals to applications
Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern
statistical mechanics. It is an extension of the highly successful method of classical density …
statistical mechanics. It is an extension of the highly successful method of classical density …
From structure and dynamics to biomolecular functions: The ubiquitous role of solvent in biology
Biological activity requires a solvent that can provide a suitable environment, which satisfies
the twin need for stability and the ability to change. Among all the solvents water plays the …
the twin need for stability and the ability to change. Among all the solvents water plays the …
Understanding the intricacy of protein in hydrated deep eutectic solvent: Solvation dynamics, conformational fluctuation dynamics, and stability
Deep eutectic solvents (DESs) are potential biocatalytic media due to their easy preparation,
fine-tuneability, biocompatibility, and most importantly, due to their ability to keep protein …
fine-tuneability, biocompatibility, and most importantly, due to their ability to keep protein …
Surprising Rigidity of Functionally Important Water Molecules Buried in the Lipid Headgroup Region
Understanding water dynamics and structure is an important topic in biological systems. It is
generally held in the literature that the interfacial water of hydrated phospholipids is highly …
generally held in the literature that the interfacial water of hydrated phospholipids is highly …
Characterizing hydropathy of amino acid side chain in a protein environment by investigating the structural changes of water molecules network
Assessing the hydropathy properties of molecules, like proteins and chemical compounds,
has a crucial role in many fields of computational biology, such as drug design, biomolecular …
has a crucial role in many fields of computational biology, such as drug design, biomolecular …
Spatially resolved hydration thermodynamics in biomolecular systems
S Mukherjee, LV Schäfer - The Journal of Physical Chemistry B, 2022 - ACS Publications
Water is essential for the structure, dynamics, energetics, and thus the function of
biomolecules. It is a formidable challenge to elicit, in microscopic detail, the role of the …
biomolecules. It is a formidable challenge to elicit, in microscopic detail, the role of the …
Structural stability of insulin oligomers and protein association–dissociation processes: Free energy landscape and universal role of water
Association and dissociation of proteins are important biochemical events. In this Feature
Article, we analyze the available studies of these processes for insulin oligomers in aqueous …
Article, we analyze the available studies of these processes for insulin oligomers in aqueous …
Protein hydration dynamics: much ado about nothing?
We all know that water is essential for life on Earth. 1− 3 Its multifarious functions hardly
need any further elaboration. 4− 7 It not only stabilizes proteins, DNA, and lipid membranes …
need any further elaboration. 4− 7 It not only stabilizes proteins, DNA, and lipid membranes …
Osmolyte induced protein stabilization: modulation of associated water dynamics might be a key factor
The mechanism of protein stabilization by osmolytes remains one of the most important and
long-standing puzzles. The traditional explanation of osmolyte-induced stability through the …
long-standing puzzles. The traditional explanation of osmolyte-induced stability through the …
Mechanism of solvent control of protein dynamics
We find that the coupled interactions between protein and water polarization fluctuations
play a dominant role in driving the configuration space random walk of solvated proteins. We …
play a dominant role in driving the configuration space random walk of solvated proteins. We …