Coarse-grained modeling
Coarse-grained modeling, coarse-grained models, aim at simulating the behaviour of complex systems using their coarse-grained (simplified) representation. Coarse-grained models are widely used for molecular modeling of biomolecules at various granularity levels. The Liouville theorem (sometimes also called Liouville equation) where Then,by maximisation for a given energy , i.e. linking with of the other sum equal to zero via a Lagrange multiplier , one obtains (as in the case of a lattice of spins or with a bit at each lattice point) and , Then in terms of ensemble averages , and
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Arieh WarshelArthi JayaramanCecilia ClementiComputational materials scienceDe novo protein structure predictionIntrinsically disordered proteinsMBN ExplorerMembrane proteinMichael LevittMolecular dynamicsMolecularly imprinted polymerMultiscale modelingProtein foldingProtein structure predictionProtein–ligand dockingVOTCA
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Coarse-grained modeling
Coarse-grained modeling, coarse-grained models, aim at simulating the behaviour of complex systems using their coarse-grained (simplified) representation. Coarse-grained models are widely used for molecular modeling of biomolecules at various granularity levels. The Liouville theorem (sometimes also called Liouville equation) where Then,by maximisation for a given energy , i.e. linking with of the other sum equal to zero via a Lagrange multiplier , one obtains (as in the case of a lattice of spins or with a bit at each lattice point) and , Then in terms of ensemble averages , and
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Coarse-grained modeling, coars ...... s provided by Brownian motion.
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Coarse-grained modeling, coars ...... rms of ensemble averages , and
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Coarse-grained modeling
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