Supercomputers are having a real impact in drug design. The irrefutable evidence for this is that a number of the leading pharmaceutical companies have purchased their own supercomputers. They are not merely using time bought from bureaux, nor relying on academic collaborations with access to national facilities. My own group in Oxford used approximately 1800 hours of supercomputer time last year, again indicating that this is a major undertaking, not a peripheral area of research. What is more, the techniques being used are eminently suitable for parallelisation so the field is one where academic, commercial and computational interests are all in harmony.
KeywordsDrug Design Quantum Mechanical Calculation Free Energy Difference Transition State Structure Thermodynamic Cycle
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