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Scientific, Technical & HPC life sciences
| The expertise at ZRL in computational physics
and chemistry with applications in materials science and biochemistry is
recognized throughout the world. This activity involves diverse technical
steps: |
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development of new algorithms, |
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code optimization, particularly for massive parallel
computing, |
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data analysis, |
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selected applications aimed at unraveling the physics and chemistry of
the systems under investigation, |
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virtual design of novel materials for advanced technologies, |
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development of interfaces for Grid computing. |
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The basic computer code used for our calculations is CPMD*. The code
has been optimized for all IBM platforms, particularly Power4, power Linux
and Blue Gene/L (see parallel computing).
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| *Car-Parrinello molecular dynamics,
© IBM Corp. 1990-2004 and MPI für Festkörperforschung,
Stuttgart, Germany, 1997-2001. |
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Our simulations in this area aim at providing innovative computational methodologies
for the various steps of designing pharmaceutical products. More specifically,
our methods enable customers to enhance their modeling & simulation framework
for the design of pharmaceutical products in two ways:
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by simulating complex enzymatic reactions (QM/MM), which
is of great importance for many projects in ADMET and for enzyme engineering
in general; |
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by modeling of ligand-protein interaction at the stage of lead identification
and optimization. |
Examples of systems under investigation are
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metal-activated enzymatic reactions; |
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ligand-protein interaction, such as HIV-protease inhibitors. |
CBC methods
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combined quantum mechanics/molecular mechanics (QM/MM), |
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classical molecular dynamics using quantum-refined force-fields. |
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