title: Classical molecular interaction potentials: improved setup procedure in molecular dynamics simulations of proteins.
abstract: The latest version of the classical molecular interaction potential (CMIP) has the ability to predict the position of crystallographic waters in several proteins with great accuracy. This article analyzes the ability of the CMIP functional to improve the setup procedure of the molecular system in molecular dynamics (MD) simulations of proteins. To this end, the CMIP strategy is used to include both water molecules and counterions in different protein systems. The structural details of the configurations sampled from trajectories obtained using the CMIP setup procedure are compared with those obtained from trajectories derived from a standard equilibration process. The results show that standard MD simulations can lead to artifactual results, which are avoided using the CMIP setup procedure. Because the CMIP is easy to implement at a low computational cost, it can be very useful in obtaining reliable MD trajectories.
authors.affiliation: Departament de Bioquímica i Biologia Molecular, Facultat de Química, Universitat de Barcelona, Barcelona, Spain.
authors.forename: J L
authors.initials: JL
authors.lastname: Gelpí
authors.forename: S G
authors.initials: SG
authors.lastname: Kalko
authors.forename: X
authors.initials: X
authors.lastname: Barril
authors.forename: J
authors.initials: J
authors.lastname: Cirera
authors.forename: X
authors.initials: X
authors.lastname: de La Cruz
authors.forename: F J
authors.initials: FJ
authors.lastname: Luque
authors.forename: M
authors.initials: M
authors.lastname: Orozco
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry / Q000378:metabolism; D000818:Animals; D001665:Binding Sites; D002374:Catalase / Q000737:chemistry / Q000378:metabolism; D003198:Computer Simulation; D006801:Humans; D007477:Ions / Q000737:chemistry / Q000378:metabolism; D008956:Models, Chemical; D009038:Motion; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D055672:Static Electricity; D013937:Thymidine Kinase / Q000737:chemistry / Q000378:metabolism; D014867:Water / Q000737:chemistry / Q000378:metabolism
chemical_list: D007477:Ions; D011506:Proteins; D014867:Water; D002374:Catalase; D013937:Thymidine Kinase; D000110:Acetylcholinesterase