Back close

Transferable Atom Equivalent Multi-Centered Multipole Expansion Method

Publication Type : Journal Article

Thematic Areas : Center for Computational Engineering and Networking (CEN)

Source : Journal of Computational Chemistry 24(4):512-29, March 2003

Url :

Campus : Coimbatore

School : School of Engineering

Center : Center for Computational Engineering and Networking, Computational Engineering and Networking

Department : Center for Computational Engineering and Networking (CEN)

Year : 2003

Abstract : The transferability of atomic and functional group properties is an implicit concept in chemistry. The work presented here describes the use of Transferable Atom Equivalents (TAE) to represent molecular electrostatic potential fields through the use of integrated atomic multipole moments that are associated with each TAE atom type used in the reconstruction. TAE molecular surface distributions of electrostatic potentials are compared with analytical ab initio and empirical (Gasteiger) partial charge reference models for several conformations of test peptides. Surface electrostatic potential distributions computed using TAE multipole representations were found to converge at the octopole level, with incremental improvement observed when hexadecapoles were included. Molecular electrostatic potential fields that were produced using the TAE method were observed to be responsive to conformational changes and to compare well with ab initio reference distributions. Generation of TAE atom types and their associated multipoles does not involve fitting to sample electrostatic potential fields, but rather utilizes integrated AIM atomic electron density distributions within representative chemical environments. The RECON program was used for TAE reconstruction. RECON is capable of processing 5,000 drug-sized molecules or 25 proteins per minute per 1.7 GHz P4 Linux processor.

Cite this Research Publication : Christopher E. Whitehead, Curt M. Breneman, N. Sukumar and M. D. Ryan, “Transferable Atom Equivalent Multi-Centered Multipole Expansion Method” J. Comp. Chem. 24, 512-529 (2003) DOI: 10.1002/jcc.10240 IF: 2.902

Admissions Apply Now