Nuclear Magnetic Resonance and Metadynamics Simulations Reveal the Atomistic Binding of l-Serine and O-Phospho-l-Serine at Disordered Calcium Phosphate Surfaces of Biocements
Abstract:Interactions between biomolecules and structurally disordered
calcium
phosphate (CaP) surfaces are crucial for the regulation of bone mineralization
by noncollagenous proteins, the organization of complexes of casein
and amorphous calcium phosphate (ACP) in milk, as well as for structure–function
relationships of hybrid organic/inorganic interfaces in biomaterials.
By a combination of advanced solid-state NMR experiments and metadynamics
simulations, we examine the detailed binding of O-phospho-l-serine (Pser)… Show more
“…We have successfully utilized the Tiwary–Parrinello reweighting protocol within the VES formalism for studying biomolecular binding at calcium phosphate surfaces. 57,58…”
Section: Theoretical Backgroundmentioning
confidence: 99%
“…We have successfully utilized the Tiwary-Parrinello reweighting protocol within the VES formalism for studying biomolecular binding at calcium phosphate surfaces. 57,58 Scha ¨fer and Settanni 37 suggested by their ''balanced exponential'' protocol that a better estimate of c(t) [eqn (15)] may be obtained, associated with the readily calculated bias-correction function given by the average value of V(s,t) over the CVs: 37 cðtÞ ¼…”
Section: Efficient Strategies For Calculating the Time-dependent Bias...mentioning
In molecular dynamics simulations utilizing enhanced-sampling techniques, reweighting is a central component for recovering the targeted ensemble averages of the "unbiased" system by calculating and applying a bias-correction function c(t)....
“…We have successfully utilized the Tiwary–Parrinello reweighting protocol within the VES formalism for studying biomolecular binding at calcium phosphate surfaces. 57,58…”
Section: Theoretical Backgroundmentioning
confidence: 99%
“…We have successfully utilized the Tiwary-Parrinello reweighting protocol within the VES formalism for studying biomolecular binding at calcium phosphate surfaces. 57,58 Scha ¨fer and Settanni 37 suggested by their ''balanced exponential'' protocol that a better estimate of c(t) [eqn (15)] may be obtained, associated with the readily calculated bias-correction function given by the average value of V(s,t) over the CVs: 37 cðtÞ ¼…”
Section: Efficient Strategies For Calculating the Time-dependent Bias...mentioning
In molecular dynamics simulations utilizing enhanced-sampling techniques, reweighting is a central component for recovering the targeted ensemble averages of the "unbiased" system by calculating and applying a bias-correction function c(t)....
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