ISOLDE: Bringing structural biology to life


Realistic Interactive molecular dynamics

At the heart of ISOLDE is a GPU-accelerated molecular dynamics engine (the OpenMM library) which uses the AMBER force field to treat the model as an explicitly physical object. The net effect is that the model is always settling towards the nearest energetically favourable state, and automatically excluding the vast majority of impossible configurations.

ISOLDE is developed and maintained by Tristan Croll in the lab of Randy Read at the Cambridge Institute for Medical Research and supported by Prof. Read's Wellcome Trust Principal Research Fellowship 209407/Z/17/Z. Development and testing has been aided by the generous donation of a GTX Titan Xp GPU by NVIDIA Corporation.

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