title: Integrated Modeling Program, Applied Chemical Theory (IMPACT).
abstract: We provide an overview of the IMPACT molecular mechanics program with an emphasis on recent developments and a description of its current functionality. With respect to core molecular mechanics technologies we include a status report for the fixed charge and polarizable force fields that can be used with the program and illustrate how the force fields, when used together with new atom typing and parameter assignment modules, have greatly expanded the coverage of organic compounds and medicinally relevant ligands. As we discuss in this review, explicit solvent simulations have been used to guide our design of implicit solvent models based on the generalized Born framework and a novel nonpolar estimator that have recently been incorporated into the program. With IMPACT it is possible to use several different advanced conformational sampling algorithms based on combining features of molecular dynamics and Monte Carlo simulations. The program includes two specialized molecular mechanics modules: Glide, a high-throughput docking program, and QSite, a mixed quantum mechanics/molecular mechanics module. These modules employ the IMPACT infrastructure as a starting point for the construction of the protein model and assignment of molecular mechanics parameters, but have then been developed to meet specialized objectives with respect to sampling and the energy function.
authors.affiliation: Schrödinger, Inc., New York, NY 10036, USA.
authors.forename: Jay L
authors.initials: JL
authors.lastname: Banks
authors.forename: Hege S
authors.initials: HS
authors.lastname: Beard
authors.forename: Yixiang
authors.initials: Y
authors.lastname: Cao
authors.forename: Art E
authors.initials: AE
authors.lastname: Cho
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Damm
authors.forename: Ramy
authors.initials: R
authors.lastname: Farid
authors.forename: Anthony K
authors.initials: AK
authors.lastname: Felts
authors.forename: Thomas A
authors.initials: TA
authors.lastname: Halgren
authors.forename: Daniel T
authors.initials: DT
authors.lastname: Mainz
authors.forename: Jon R
authors.initials: JR
authors.lastname: Maple
authors.forename: Robert
authors.initials: R
authors.lastname: Murphy
authors.forename: Dean M
authors.initials: DM
authors.lastname: Philipp
authors.forename: Matthew P
authors.initials: MP
authors.lastname: Repasky
authors.forename: Linda Y
authors.initials: LY
authors.lastname: Zhang
authors.forename: Bruce J
authors.initials: BJ
authors.lastname: Berne
authors.forename: Richard A
authors.initials: RA
authors.lastname: Friesner
authors.forename: Emilio
authors.initials: E
authors.lastname: Gallicchio
authors.forename: Ronald M
authors.initials: RM
authors.lastname: Levy
mesh_terms: D003198:Computer Simulation; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D009010:Monte Carlo Method; D017434:Protein Structure, Tertiary; D011789:Quantum Theory; D012984:Software; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D012997:Solvents