Molecular and material modelling suite

The aim of this procurement is to purchase a professional level molecular modeling environment for the use of Finnish academic research community. The focus is especially in the needs of bioscience, chemistry and materials science research and teaching.

The aim of this procurement is to purchase a professional level molecular modeling environment for the use of Finnish academic research community. The focus is especially in the needs of bioscience, chemistry and materials science research and teaching. The procurement object is a molecular modeling software environment or environments for: 1) bioscience and pharmaceutical research 2) chemistry and materials science research The primary users of these products are researchers doing academic (non-profit) research in Finnish universities. Optionally, we ask for a quote to include staff and students from universities of applied sciences. The proposed solution should provide a graphical user interface (or interfaces) that allow visualization, building, editing and analysis of complex molecular models. These interfaces should allow users do modeling in their local personal computers and include functionality that allows execution of heavy computing tasks on the servers hosted by CSC. The interfaces should be seamlessly integrated to a comprehensive selection of molecular modeling tools including at least following features: 1) Biosciences: - protein homology modeling - MD simulations of proteins and lipids with up to date force fields - protein-ligand docking - protein-protein docking - pharmacophore modeling - QSAR modeling - protein sequence alignment and similarity searches. 2) Chemistry - creation, simulation and analysis of molecular, polymer, bulk (amorphous, crystalline), surface and nanostructure systems - prediction of spectral properties (including NMR) - cluster and batch queue compatibility - classical potentials, semi empirical and DFT - coarse grained models - molecular simulation procedures including geometry optimizations, transition state search, molecular dynamics, monte carlo, conformation search and coordinate scan.