Calculating rate constants and committor probabilities for transition networks by graph transformation

Transition Path Theory for Markov Jump Processes

(2009) Philipp Metzner et al.   MULTISCALE MODELING & SIMULATION

The turn sequence directs β- strand alignment in designed β-hairpins

(2009) Eva De Alba et al.   PROTEIN SCIENCE

Free energy surfaces from an extended harmonic superposition approach and kinetics for alanine dipeptide

(2008) Birgit Strodel et al.   CHEMICAL PHYSICS LETTERS

Transition networks for modeling the kinetics of conformational change in macromolecules

(2008) Frank Noé et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

(2008) Lijun Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Folding Pathways and Rates for the Three-Stranded β-Sheet Peptide Beta3s using Discrete Path Sampling

(2008) Joanne M. Carr et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Kinetic activation-relaxation technique: An off-lattice self-learning kinetic Monte Carlo algorithm

(2008) Fedwa El-Mellouhi et al.   PHYSICAL REVIEW B

Temporal coarse-graining of microscopic-lattice kinetic Monte Carlo simulations viaτleaping

(2008) D. G. Vlachos   PHYSICAL REVIEW E