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OCR for page 196
H List of Acronyms ACS American Chemical Society ADME-Tox absorption, distribution, metabolism, excretion, and toxicity AFOSR Air Force Office of Scientific Research AFS Andrew File System AIChE American Institute of Chemical Engineers ASCI Advanced Simulation and Computing Program BOMD conventional Born-Oppenheimer molecular dynamics CBS complete basis set CCCBDB NIST Computational Chemistry Comparison and Benchmark Database CCSD coupled cluster theory with single and double excitations CCSD(T) CCSD with perturbative correction for triple excitations CI configuration interaction CMDE Collaborative Modeling-Data Environments CPMD Car-Parinello molecular dynamics DAK differential-algebraic equations DD direct dynamics DFT density functional theory ECEPP/3 Empirical Conformational Energy Program for Peptides EMSL Environmental Molecular Sciences Laboratory 196

OCR for page 196
APPENDIX H 197 GB generalized Born HE ILP IT G2 LD LDA LLNL MD MP2 MRI Integer Linear Programming information technology Gaussian-2 theory linkage disequilibrium local density approximation Lawrence Livermore National Laboratory molecular dynamics second order perturbation theory magnetic resonance imaging ordinary differential equations QM-MM quantum mechanics-molecular mechanics MEMS microelectromechanical systems NASA National Aeronautics and Space Administration NCREN North Carolina Research and Education Network NCSA National Center for Supercomputing Applications NFS Network File System NIH National Institutes of Health NIST National Institute of Standards and Technology NMR nuclear magnetic resonance NSEC National Science and Engineering Center NSF National Science Foundation PDB Protein Data Bank PDE partial differential equations PB Poisson-Boltzmann PD pattern discovery PETSc Portable, Extensible Toolkit for Scientific Computing PNNL Pacific Northwest National Laboratory PSC Pittsburgh Supercomputing Center PUNCH Purdue University Network Computing Hubs QCD Quantum ChromoDynamics QCDOC QCD on a chip

OCR for page 196
198 QM-MM QSAR QSPR SNP UNICORE VNMRF WTEC APPENDIX H quantum mecnanics-molecular mechanics quantitative structure-activity relationship quantitative structure-property relationship single nucleotide polymorphisms Uniform Interface to Computing Resources Virtual NMR Facility World Technology Evaluation Center, Inc.