New functionalities in the GROMOS biomolecular simulation software

Enhanced sampling of particular degrees of freedom in molecular systems based on adiabatic decoupling and temperature or force scaling

(2011) Anna-Pitschna E. Kunz et al.   JOURNAL OF CHEMICAL PHYSICS

A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations

(2011) Sereina Riniker et al.   JOURNAL OF CHEMICAL PHYSICS

On the Calculation of the Dielectric Permittivity and Relaxation of Molecular Models in the Liquid Phase

(2011) Sereina Riniker et al.   Journal of Chemical Theory and Computation

A Refined, Efficient Mean Solvation Force Model that Includes the Interior Volume Contribution

(2011) Jane R. Allison et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Inclusion of solvation free energy with molecular mechanics energy: Alanyl dipeptide as a test case

(2010) Celia A. Schiffer et al.   PROTEIN SCIENCE

Atomic solvation parameters applied to molecular dynamics of proteins in solution

(2010) Laura Wesson et al.   PROTEIN SCIENCE

Development of a Nonlinear Classical Polarization Model for Liquid Water and Aqueous Solutions: COS/D†

(2009) Anna-Pitschna E. Kunz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent advances in implicit solvent-based methods for biomolecular simulations

(2008) Jianhan Chen et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY