Sentence examples for mean force calculations from inspiring English sources
An Assessment of Potential of Mean Force Calculations with Implicit Solvent Models.
To test this, we used all-atom molecular dynamics simulations of the isolated TM domain in explicit lipid bilayers coupled to thermodynamic potential of mean force calculations.
The dissociation constants (Kd) for the binding of both ChTx and OSK1 to KCa3.1 determined experimentally are reproduced within fivefold using potential of mean force calculations.
The potential of mean force calculations also show that supercritical water exhibits strong solvation effects upon the ions and the bound ion pairs at the conditions of interest.
The stretching, that is, the distance between the center of mass of the HCV core protein and the 19D9D6 antibody, has been studied using the potential of mean force calculations based on molecular dynamics and the explicit water model.
We have investigated by an extended numerical study the way in which this artificial peptide interacts with models of tumor and healthy cell membranes, proving by Potential Mean Force calculations that the affinity of the peptide to model tumor membranes is significantly larger than to healthy ones.
This value is in qualitative agreement with free energy changes derived from a potential of mean force calculation and indirect experimental observations.
Potential-of-mean-force calculations identify thermodynamically favored trans-protein pathways for the diffusion of water molecules between the protein active site and the bulk solvent.
The stretching, that is, the distance between the center of mass of the prion epitope protein and the fab 3f4 antibody, has been studied using potential of mean force (PMF) calculations based on molecular dynamics (MD) and the implicit water model.
We have examined binding affinities of PhC to the PDC109 binding sites using potential of mean force (PMF) calculations.
To understand the free energy landscape for helix helix interactions within a EphA1 TM helix dimer, we undertook potential of mean force (PMF) calculations based on a reaction coordinate corresponding to interhelix separation.
