… A comparison study has been carried out to test the relative efficiency of Metropolis Monte
Carlo and molecular dynamics simulations for conformational sampling. The test case that has …

… up conformational sampling, the temperature was set to 323 K, close to the experimental
melting temperature of 345 K. First, we compared the various different conformations sampled …

… In this work, we use a hybrid molecular dynamics (MD)/nonequilibrium candidate Monte
Carlo (NCMC) method to sample the different binding modes of several flexible ligands and also …

… of computational science, Monte Carlo (MC) sampling is not … gradient-based techniques such
as molecular dynamics (MD [3]) … may gain in appeal for the simulation community. Here, we …

… , molecular or stochastic dynamics (MD or SD) and Metropolis Monte Carlo (MMC),3 have
difficulty in sampling all the low-energy regions of conformational space when there are large …

… (FEP), in combination with molecular dynamics (MD) or Monte Carlo (MC) sampling, is a …
sampled with the correct Boltzmann weight. Numerous examples of quasi-ergodic sampling …

… an estimate of the free energy, molecular dynamics can be used to explore the potential of
… In this paper, we test high-temperature molecular dynamics as a method of conformational …

… The efficiency of the conformational sampling was analyzed using the acceptance rates of …
We show that the CBMC is a very good method to perform conformation sampling of complex …

… constrained by the femtosecond timestep of molecular dynamics simulations. For this reason…
all-atom Monte Carlo approach that permits the modelling of the large-scale conformational …

… We present a novel multi-conformation Monte Carlo simulation method that enables the
modeling of protein–protein interactions and aggregation in crowded protein solutions. This …