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Synthetic oligopeptides containing -conjugated cores self-assemble novel materials with attractive electronic and photophysical… Expand , the dehydration freeenergy barriers are not eliminated by an interaction between the anion and the peptide nanotube, leading to… Expand The calculation of free‐energy differences is one of the main challenges in computational biology and biochemistry. Umbrella… Expand Foreword Stephen P. Brooks, Andrew Gelman, Galin L. Jones, and Xiao-Li Meng Introduction to MCMC, Charles J. Geyer A short… Expand Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be… Expand Abstract Jarzynski’s equality provides a non-equilibrium method for calculation of free energies, which could have wide-ranging… Expand A new adaptive umbrella sampling technique for molecular dynamics simulations is described. The high efficiency of the technique… Expand An approach is developed to obtain statistical properties similar to those of an infinite bulk system from computer simulations… Expand The Weighted Histogram Analysis Method (WHAM), an extension of Ferrenberg and Swendsen's Multiple Histogram Technique, has been… Expand A self-consistent procedure is described for the determination of the non-Boltzmann bias for the umbrella sampling technique of… Expand