Exploració per autor "Hogner, Anders"
Ara es mostren els items 1-2 de 2
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Combining Monte Carlo and molecular dynamics simulations for enhanced binding free energy estimation through Markov State models
Gilabert, Joan F.; Gracia Carmona, Oriol; Hogner, Anders; Guallar, Victor (American Chemical Society, 2020)
Article
Accés obertWe present a multistep protocol, combining Monte Carlo and molecular dynamics simulations, for the estimation of absolute binding free energies, one of the most significant challenges in computer-aided drug design. The ... -
Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions
Grebner, Christoph; Lecina, Daniel; Gil, Victor; Ulander, Johan; Hansson, Pia; Dellsen, Anita; Tyrchan, Christian; Edman, Karl; Hogner, Anders; Guallar, Victor (Biophysical Society, 2017-03-28)
Article
Accés obertIn this study, we performed an extensive exploration of the ligand entry mechanism for members of the steroid nuclear hormone receptor family (androgen receptor, estrogen receptor α, glucocorticoid receptor, mineralocorticoid ...