title: Molecular dynamics simulations in drug design.
abstract: This minireview focuses on recent developments in the application of molecular dynamics to drug design. Recent applications of endpoint free-energy computational methods such as molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and generalized Born surface area (MM-GBSA) and linear response methods are described. Recent progress in steered molecular dynamics applied to drug design is reviewed.
authors.affiliation: The Cancer Institute of New Jersey, New Brunswick, NJ, USA.
authors.forename: John E
authors.initials: JE
authors.lastname: Kerrigan
mesh_terms: D000818:Animals; D001549:Benzamides / Q000378:metabolism; D015195:Drug Design; D023381:Endpoint Determination; D006801:Humans; D000068877:Imatinib Mesylate; D056004:Molecular Dynamics Simulation; D010879:Piperazines / Q000378:metabolism; D016315:Proto-Oncogene Proteins c-abl / Q000737:chemistry / Q000378:metabolism; D011743:Pyrimidines / Q000378:metabolism
chemical_list: D001549:Benzamides; D010879:Piperazines; D011743:Pyrimidines; D000068877:Imatinib Mesylate; D016315:Proto-Oncogene Proteins c-abl