Centers for Disease Control and Prevention (CDC), Procurement & Grants Office, Contracts & Purchases Branch, 255 E. Paces Ferry Road, NE, Room 204, Atlanta, GA 30305

D -- MOLECULAR SIMULATIONS, INC., LICENSES AND SOFTWARE SOL 98I253(Q) DUE 070898 POC Shirli Wall, Purchasing Agent, (404) 842-6745 The Centers for Disease Control and Prevention intends to solicit a quotation, on a sole source basis, from Molecular Simulations, Inc. to reinstate MSI license and purchase the following: Cerius2 graphics interface to access and analyze geometry files from x-ray, nmr, and protein/DNA simulations, preparing and viewing results from dmol3(dft) below. Cerius2 replaces Insight II. Dmol3 highest level density functional code obtainable for performing ab initio-level quantum mechanical calculations; central feature of code is the numerical basis sets which provide the ability to compute properties of molecules of biological and physiological interest. Dmol3 must have the Cerius2 interface and will be used to investigate systems beyond the scope of the dft codes in gaussian 98. Decipher is a collection of analysis tools for molecular dynamics simulations through Insight II. Simulation data can be analyzed to obtain average properties, i.e. Ir spectra, self diffusion coefficients, mean-square displacements, coordination numbers, radial distribution functions. The code can provide for analysis of time dependent data ie. large collections of trajectory data. Delphi computes the solution to nonlinear Poisson equation accounting for dielectric constant of bulk solvent around a macromolecule, ionic strength, and electrostatic potential and its physiological significance. Enabling the calculation of the electrostatic component of the solvation which can provide an estimate of binding free energies. Simplified acquisition procedures will be utilized and an oral quotation will be solicited on or about 07/08/98. Other than full and open competition is authorized pursuant to 41 U.S.C.2253(c)(1). Qualified vendors have 14 days from date of this synopsis to submit capability statements delineating their ability to provide these services. Such qualifications will be used solely for the purpose of determining whether or not to conduct this procurement on a full and open competition basis. No solicitation exists and requests for such a document will be considered non-responsive. Only written or facsimile requests or communications will be honored. Posted 06/24/98 (0175)

Loren Data Corp. http://www.ld.com (SYN# 0026 19980626\D-0003.SOL)