Wilfred F. van Gunsteren

TL;DR: The algorithm is tested and validated using the GROMOS force field and the associated FG (SPC) and CG (polarizable CGW) water models, and the resulting structural, energetic, and solvation properties are found to be similar to those observed in corresponding pure FG simulations.

TL;DR: The method is applied to the calculation of octanol-water partition coefficients for C4 to C8 alkanes, 1-hexanol and 1,2-dimethoxyethane and it is shown in particular that the consideration of the residual hydration ofoctanol leads to calculated partition coefficients that are in better agreement with reported experimental numbers.

TL;DR: It is demonstrated that the corrections applied to KcsA ion channel do not significantly affect stereochemistry and the overall quality of final refined X-ray structures, but can provide marked improvements in starting unrefined models obtained from low-resolutionX-ray data.

TL;DR: It is found that the folded state of the β3‐peptide is primarily stabilized by a steric exclusion of large parts of the unfolded state (entropic effect) and only subsequently by mutual dependence of the ψ‐dihedral angles (enthalpic effect).

TL;DR: Results from molecular dynamics simulations of the catalytic domain of factor Xa in aqueous solution are presented to characterise the mobility and flexibility of the residues delimiting the unoccupied binding site of the enzyme, and to determine hydrogen bonding propensities of those residues in the active site that could interact with a substrate or a potential inhibitor.