Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms
نویسندگان
چکیده
منابع مشابه
Free-Energy Calculations in Protein Folding by Generalized-Ensemble Algorithms
We review uses of the generalized-ensemble algorithms for free-energy calculations in protein folding. Two of the well-known methods are multicanonical algorithm and replicaexchange method; the latter is also referred to as parallel tempering. We present a new generalized-ensemble algorithm that combines the merits of the two methods; it is referred to as the replica-exchange multicanonical alg...
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Improving the Efficiency of Protein-Ligand Binding Free-Energy Calculations by System Truncation.
We have studied whether the efficiency of alchemical free-energy calculations with the Bennett acceptance ratio method of protein-ligand binding energies can be improved by simulating only part of the protein. To this end, we solvated the full protein in a spherical droplet with a radius of 46 Å, surrounded by a vacuum. Then, we systematically reduced the size of the droplet and at the same tim...
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We have studied whether the efficiency of alchemical free-energy calculations with the Bennett acceptance ratio method of protein–ligand binding energies can be improved by simulating only a part of the protein. To this end, we solvated the full protein in a spherical droplet with a radius of 46 Å, surrounded by vacuum. Then, we systematically reduced the size of the droplet and at the same tim...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2003
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.67.032311