Adaptive steered molecular dynamics: Validation of the selection criterion and benchmarking energetics in vacuum

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y

(2010) Gungor Ozer et al.   Journal of Chemical Theory and Computation

Conformational Free-Energy Difference of a Miniprotein from Nonequilibrium Simulations

(2010) Martin Spichty et al.   Journal of Physical Chemistry Letters

Three-Dimensional Structural Model of Chicken Liver Sulfite Oxidase in its Activated Form

(2010) Tillmann Utesch et al.   Journal of Physical Chemistry Letters

Free energy profiles from single-molecule pulling experiments

(2010) G. Hummer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The work-Hamiltonian connection and the usefulness of the Jarzynski equality for free energy calculations

(2009) Eric N. Zimanyi et al.   JOURNAL OF CHEMICAL PHYSICS

Helix propensities calculations for amino acids in alanine based peptides using Jarzynski's equality

(2009) Ignacia Echeverria et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Protein-Protein Interaction Investigated by Steered Molecular Dynamics: The TCR-pMHC Complex

(2008) Michel A. Cuendet et al.   BIOPHYSICAL JOURNAL

A Multiscale Treatment of Angeli’s Salt Decomposition

(2008) Juan Torras et al.   Journal of Chemical Theory and Computation

Analyzing friction forces with the Jarzynski equality

(2008) Ronen Berkovich et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Springs and Speeds in Free Energy Reconstruction from Irreversible Single-Molecule Pulling Experiments†

(2007) David D. L. Minh et al.   JOURNAL OF PHYSICAL CHEMISTRY B