Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Biomolecular structure refinement using the GROMOS simulation software

(2011) Nathan Schmid et al.   JOURNAL OF BIOMOLECULAR NMR

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

(2011) Katharina Meier et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

New functionalities in the GROMOS biomolecular simulation software

(2011) Anna-Pitschna E. Kunz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculation of Relative Free Energies for Ligand-Protein Binding, Solvation, and Conformational Transitions Using the GROMOS Software

(2011) Sereina Riniker et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Properties of Disordered Organic Semiconductors via QM/MM Simulations

(2010) Seth Difley et al.   ACCOUNTS OF CHEMICAL RESEARCH

Investigations of enzyme-catalysed reactions with combined quantum mechanics/molecular mechanics (QM/MM) methods

(2010) Kara E. Ranaghan et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

The thermal isomerization of the GFP chromophore: A computational study

(2010) Dongqi Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hybrid atomistic simulation methods for materials systems

(2009) N Bernstein et al.   REPORTS ON PROGRESS IN PHYSICS

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY