Length-scale dependence of protein hydration-shell density
نویسندگان
چکیده
منابع مشابه
Modeling of the hydration shell of Adenine
The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...
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Although mechanical properties of DNA are well characterized at the kilobase-pair range, a number of recent experiments have suggested that DNA is more flexible at shorter length scales, which correspond to the regime that is crucial for cellular processes such as DNA packaging and gene regulation. Here, we perform a systematic study of the effective elastic properties of DNA at different lengt...
متن کاملDepth dependent dynamics in the hydration shell of a protein.
We study the dynamics of hydration water/protein association in folded proteins using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition that corresponds to the onset of amplified atomic fluctuations in proteins. The results indicate that the number of water molecules within a cutoff distance o...
متن کاملmodeling of the hydration shell of adenine
the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...
متن کاملDependence of folding rates on protein length
Using three-dimensional Go lattice models with side chains for proteins, we investigate the dependence of folding times on protein length. In agreement with previous theoretical predictions, we find that the folding time τF grows as a power law with the chain length, i.e., τF ∼ Nλ, where λ ≈ 3.6 for the Go model, in which all native interactions (i.e., between all side chains and backbone atoms...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2020
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c9cp06214a