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(SQM) method , computation of multidimensional potentials of mean force (PMF), incorporation of on‐the‐fly QM in Monte Carlo simulations , and a polynomial quadrature method for rapidly treating proton ...
of the bound substrate and visualised electrostatic complementarity. We developed a novel bulk phase Monte Carlo simulation technique and calculated the energy by the above approximation and applied the method ...
. Molecular dynamics and Monte Carlo simulations of lipid bilayers . Curr Opin Struct Biol 1994 ; 4 : 486 – 92 . Google Scholar Crossref Search ADS 7 Tieleman DP , Marrink SJ , Berendsen HJ. A computer ...
state dissociation in competition with geminate recombination, Monte Carlo simulations have been successful in predicting high CT state dissociation yields, even when their binding energy is significant ...
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