Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science

Liquid-solid coexistence via the metadynamics approach

(2008) Santi Prestipino et al.   JOURNAL OF CHEMICAL PHYSICS

Metadynamics simulations of ice nucleation and growth

(2008) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil:  Metadynamics as an Aid to Polymorph Prediction

(2008) Panagiotis G. Karamertzanis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Extreme Thermodynamic Conditions and Pyrite Surfaces on Peptide Synthesis in Aqueous Media

(2008) Eduard Schreiner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

Biased Molecular Simulations for Free-Energy Mapping:  A Comparison on the KcsA Channel as a Test Case

(2007) Enrico Piccinini et al.   Journal of Chemical Theory and Computation

Predicting the Effect of a Point Mutation on a Protein Fold: The Villin and Advillin Headpieces and Their Pro62Ala Mutants

(2007) Stefano Piana et al.   JOURNAL OF MOLECULAR BIOLOGY

Free energy calculation of the effects of the fluorinated phosphorus ligands on the C–H and C–C reductive elimination from Pt(IV)

(2007) Carine Michel et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM