Prediction of protein flexibility from geometrical constraints
نویسنده
چکیده
quency motions, the so called "essential" degrees of freedom [1, 2], which typically appear in timescales of nanoseconds to microseconds and play important roles in signalling, activation and enzyme function. Despite the rapid growth of computer power these timescales are not accessible with current molecular dynamic simulations systems. The CONCOORD system attempts to alleviate this sampling problem by predicting protein flexibility from geometrical constraints, thereby efficiently crossing local barriers in the rugged potential energy landscape.
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