Hydrophobic Aided Replica Exchange: an Efficient …

Hydrophobic Aided Replica Exchange: an Efficient Algorithm for Protein Folding in Explicit Solvent† Pu Liu,‡ Xuhui Huang,‡ Ruhong Zhou,‡,§ and B. J. B...

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tions and momenta at time t to new positions and momenta at time t+ t.Then REMD can be written as a mapping S*:X*→X* formed as a composition S*=S 1 r S 2 where S is a block-diagonal mapping given by the direct sum S 1= i=1 k S T i, and S 2 is the sto

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REMD from 450 K to 287 K •Run PMEMD simulations independently for all replicas •Every picosecond of simulation time attempt to exchange two replicas that

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Hydrophobic definition, of or relating to hydrophobia. See more.

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ultrasonication induced a sudden and remarkable increase of ThT fluorescence after a lag-time of about 120min [Fig. 2(a)]. The kinetics measured based on light scattering and ThT fluorescence agreed with each other. The formation of …

Computing the determinant of a matrix is a classical problem, which is addressed in normal forms of matrix studies [1-4] and computational number theory [5].

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