Wilfred F. van Gunsteren

TL;DR: A method to enhance sampling of rare events makes use of distance or dihedral-angle restraints to overcome an energy barrier separating two metastable states or to stabilize a transition state between the two metastables states.

TL;DR: The remarkable recent creation of two proteins that fold into two completely different and stable structures, exhibit different functions, yet differ by only a few amino acids poses a conundrum to those hoping to understand how sequence encodes structure.

TL;DR: Estimation of free enthalpies of solvation of a range of polar and apolar compounds in different solvents from molecular dynamics simulations using the GROMOS 53A6 force field found that trends in and values for the solvation free ent Halpies are in satisfactory agreement with experiment, except for thesolvation in acetone for which deviations from experiment can be explained in terms of the properties of the models used.

TL;DR: The properties of liquid water are used to calibrate the FG-CG interactions for the simple-point-charge water model at the FG level and a recently proposed supra-molecular water modelat the CG level that represents five water molecules by one CG bead containing two interaction sites.

TL;DR: An approach for summarizing the output of long simulations of complex systems, affording a rapid overview and interpretation of the configurations produced in the simulation, using basin spanning trees as subgraphs of Delaunay triangulations.