Research Tools use case series MOLECULAR MODELLING WITH SOMA2 Life scientists have only recently turned to supercomputing to help them model molecules, proteins and cellular activities and their interactions. The Finnis

Source URL: repository.jisc.ac.uk

Manual for SEED a program for docking molecular fragments into a rigid protein SEED = Solvation Energy for Exhaustive Docking SEED developers

Source URL: www.biochem-caflisch.uzh.ch

• Chemistry
• Biology
• Nature
• Bioinformatics
• Protein structure
• Molecular modelling
• Computational chemistry
• Drug discovery
• Docking
• Scattering parameters
• Ligand
• Vector

Extending Stability Beyond CPU Millennium A Micron-Scale Atomistic Simulation of Kelvin-Helmholtz Instability J. N. Glosli K. J. Caspersen

Source URL: asc.llnl.gov

• Computing
• Concurrent computing
• Computer architecture
• Parallel computing
• Computational chemistry
• Molecular dynamics
• Molecular modelling
• Scientific modeling
• Data quality
• Parity bit
• Blue Gene
• LAMMPS

316 Genome Informatics 13: 316–The Role of Electrostatics in Discrimination of Adenine and Guanine by Proteins

Source URL: www.jsbi.org

• Chemistry
• Nature
• Chemical bonding
• Molecular modelling
• Computational chemistry
• Supramolecular chemistry
• Molecular physics
• Protein
• Ligand
• Hydrogen bond
• Molecular dynamics
• Molecular binding

Local scale - postprocessing and advanced methods. Polyphemus Training Session December 22, 2009 About Purpose: Local scale simulations: postprocessing and plume-in-grid simulations.

Source URL: cerea.enpc.fr

• Operations research
• Simulation
• Atmospheric dispersion modeling
• Computational science
• Computational chemistry
• Molecular modelling

Welcome to the Marx Group! Scientific Interests of the Marx Group: A Short Overview The general theme of our research consists in understanding structure, dynamics, and chemical reactions of complex molecular many-body s

Source URL: www.theochem.ruhr-uni-bochum.de

• Chemistry
• Computational chemistry
• Molecular modelling
• Theoretical chemistry
• Molecular dynamics
• Scientific modeling
• Hydronium
• Ab initio
• CarParrinello molecular dynamics
• Bernd Michael Rode

310 Genome Informatics 13: 310–Analysis of Complementarity of Protein-DNA Interactions Using the Electrostatic Potential and

Source URL: www.jsbi.org

• Biology
• Chemistry
• Bioinformatics
• Nature
• Biotechnology
• Helices
• Molecular modelling
• Computational chemistry
• DNA
• Multiprotein complex
• Proteinprotein interaction
• Macromolecular docking

SOFTWARE NEWS AND UPDATES WWW.C-CHEM.ORG ALMOST: An All Atom Molecular Simulation Toolkit for Protein Structure Determination

Source URL: www.biochem-caflisch.uzh.ch

• Chemistry
• Nuclear magnetic resonance
• Molecular modelling
• Computational chemistry
• Protein structure
• Molecular biology
• Residual dipolar coupling
• Molecular dynamics
• Nuclear magnetic resonance spectroscopy
• Crystal
• Bioinformatics
• Force field

Genome Informatics 11: 205–MIAX: A System for Assessment of Macromolecular Interaction. 3) A Parallel Hybrid GA for Flexible

Source URL: www.jsbi.org

• Chemistry
• Biology
• Nature
• Bioinformatics
• Molecular modelling
• Protein structure
• Computational chemistry
• Molecular physics
• Docking
• Macromolecular docking
• Actin
• Proteinprotein interaction

ODYSSEY Molecular Explorer Platforms Windows OS X Molecular Dynamics

Source URL: www.wavefun.com

• Chemistry
• Nature
• Chemical bonding
• Quantum chemistry
• Computational chemistry
• Stereochemistry
• Molecular modelling
• Atomic orbital
• Molecular dynamics
• Molecular orbital
• Crystal
• Molecule