Scott E. Feller

TL;DR: In this paper, a new method for performing molecular dynamics simulations under constant pressure is presented, which is based on the extended system formalism introduced by Andersen, the deterministic equations of motion for the piston degree of freedom are replaced by a Langevin equation; a suitable choice of collision frequency then eliminates the unphysical "ringing" of the volume associated with the piston mass.

TL;DR: In this paper, the CHARMM all-atom force field for molecular simulations of lipids was improved by a combination of unexpected simulation results and recent high-level ab initio quantum mechanical calculations.

TL;DR: An improved method for determining lipid areas helps to reconcile long-standing differences in the values of lipid areas obtained from stand-alone x-ray and neutron scattering experiments and poses new challenges for molecular dynamics simulations.

TL;DR: The QM calculations of the torsional energy surface for rotation about vinyl-methylene bonds reveal low barriers to rotation, indicating an intrinsic propensity toward flexibility and an unusually high degree of conformational flexibility of polyunsaturated hydrocarbon chains in membranes.