<p>(a) Inter-molecular potential energy as a function of time for the simulations in water and different NaCl solutions at pH 7.0. (b) Average intermolecular potential energies (average of all ten parallel simulations in the same condition) of the SpA-hIgG1 complex along the last 100 ns trajectory in water and different NaCl solutions at pH 7.0.</p
Interactions between the complexes in water at 300 K and 310.15 K after a molecular dynamic simulati...
To understand the energetics of the interaction between protein and DNA we analyzed 39 crystallogra...
The global minimum energy structures of the water hexamer predicted by widely used analytic water po...
<p>(A) 28 ns; (B) 170 ns; (C) 280 ns; (D) 436 ns. The Fc fragment of hIgG1 is depicted by the surfac...
<p>(a) Potential energies; (b) The values of the fraction of these residues in the interface (F/R) o...
<p>Fraction of the correct residues (F/R) in the interface of SpA and hIgG1 (average of all ten para...
<p>Systems comprise wild-type and all <i>permissible</i> mutations of p19 alone or in complex with t...
The thermodynamic properties of the molecular complexes between water and a series of diatomic molec...
<p>Interaction analysis (hydrogen bond, hydrophobic contacts, electrostatics and van der Waals conta...
<p>(A) Pair interactions from the ligand NDL <i>versus</i> protein (black line), and NDL <i>versus</...
<p>Potential energy (A) and root-mean-square deviation (B) with respect to simulation time for 1000 ...
We use end point simulations to estimate the excess chemical potential of water in the homogeneous l...
The chemical potential of a component in a solution is defined as the free energy change as the amou...
For molecular dynamics simulations of hydrated proteins a simple yet reliable model for the intermol...
The development of a “first principles” water potential with flexible monomers (MB-pol) for molecula...
Interactions between the complexes in water at 300 K and 310.15 K after a molecular dynamic simulati...
To understand the energetics of the interaction between protein and DNA we analyzed 39 crystallogra...
The global minimum energy structures of the water hexamer predicted by widely used analytic water po...
<p>(A) 28 ns; (B) 170 ns; (C) 280 ns; (D) 436 ns. The Fc fragment of hIgG1 is depicted by the surfac...
<p>(a) Potential energies; (b) The values of the fraction of these residues in the interface (F/R) o...
<p>Fraction of the correct residues (F/R) in the interface of SpA and hIgG1 (average of all ten para...
<p>Systems comprise wild-type and all <i>permissible</i> mutations of p19 alone or in complex with t...
The thermodynamic properties of the molecular complexes between water and a series of diatomic molec...
<p>Interaction analysis (hydrogen bond, hydrophobic contacts, electrostatics and van der Waals conta...
<p>(A) Pair interactions from the ligand NDL <i>versus</i> protein (black line), and NDL <i>versus</...
<p>Potential energy (A) and root-mean-square deviation (B) with respect to simulation time for 1000 ...
We use end point simulations to estimate the excess chemical potential of water in the homogeneous l...
The chemical potential of a component in a solution is defined as the free energy change as the amou...
For molecular dynamics simulations of hydrated proteins a simple yet reliable model for the intermol...
The development of a “first principles” water potential with flexible monomers (MB-pol) for molecula...
Interactions between the complexes in water at 300 K and 310.15 K after a molecular dynamic simulati...
To understand the energetics of the interaction between protein and DNA we analyzed 39 crystallogra...
The global minimum energy structures of the water hexamer predicted by widely used analytic water po...