Quantum chemical meta-workflows in MoSGrid

Catalytic Phenol Hydroxylation with Dioxygen: Extension of the Tyrosinase Mechanism beyond the Protein Matrix

(2013) Alexander Hoffmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hiking on the potential energy surface of a functional tyrosinase model – implications of singlet, broken-symmetry and triplet description

(2013) Alexander Hoffmann et al.   CHEMICAL COMMUNICATIONS

Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

(2013) M. Rohrmüller et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics

(2012) Sandra Gesing et al.   Journal of Grid Computing

Self-assembly of the oxy-tyrosinase core and the fundamental components of phenolic hydroxylation

(2012) Cooper Citek et al.   Nature Chemistry

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

A grid portal with robot certificates for bioinformatics phylogenetic analyses

(2010) R. Barbera et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

P-GRADE Portal: A generic workflow system to support user communities

(2010) Z. Farkas et al.   Future Generation Computer Systems-The International Journal of eScience

Galaxy: a comprehensive approach for supporting accessible, reproducible, and transparent computational research in the life sciences

(2010) Jeremy Goecks et al.   GENOME BIOLOGY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation