Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds a steered molecular dynamics simulation route

von Nicolini, Paolo
Veröffentlicht in: Journal of computational chemistry (2013)

ORAC a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level

von Marsili, Simone
Veröffentlicht in: Journal of computational chemistry (2010)

Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments

von Chelli, Riccardo
Veröffentlicht in: Journal of computational chemistry (2008)