Subject: ACS Division of Computers in Chemistry CCG Award Winners for 2003.

From: "Curt M. Breneman" <[email-masked]>
Date: Mon, 11 Nov 2002 10:47:24 -0500

The ACS Division of Computers in Chemistry and the Chemical Computing
Group would like to announce the latest winners of the CCG Excellence
Awards for the Spring 2003 ACS National Meeting in New Orleans.

Congratulations to the winners!

IVANOV, Ivaylo N. (Mr.)
Center for Molecular Modeling and Department of Chemistry, University of
Pennsylvania
“Relative pKs from First Principles Molecular Dynamics:  The Case of
Histidine Deprotonation”
Michael L. Klein, Director and Hepburn Professor of Physical Science,
University of Pennsylvania

KORMOS, Bethany
Department of Chemistry, University of Minnesota
“Utilizing Density Functional Theory to Study Nucleophilic Substitution
Reactions:  Optimization of an Adiabatic Connection Method and its
Application”
Christopher J. Cramer, Department of Chemistry, University of Minnesota

AIKENS, Christine
Department of Chemistry, Iowa State University
“Molecular Electronic Structure and Magnetic Properties of
Y2Ti(?-X)2TiY2(X,Y=H,F,Cl,Br) Isomers”
Mark S. Gordon, Department of Chemistry, Iowa State University

DONG, Haitao (Mr.)
Department of Chemistry and Biochemistry, The University of Oklahoma
“Quasiharmonic Vibrations of Water, Water Clusters, and Liquid Water
> from Principal Component Analysis of Quantum or QM/MM Trajectories”
Ralph A. Wheeler, Department of Chemistry and Biochemistry, The
University of Oklahoma

CUI, Guanglei (Mr.)
Department of Chemistry, SUNY at Stony Brook
“The Complicated Folding of a Simple Peptide Studied by Multiple Folding
Simulations and Replica Exchange Approach”
Carlos Simmerling, Department of Chemistry, SUNY at Stony Brook

KATT, William B.
Department of Chemistry, Rensselaer Polytechnic Institute
“Optimization of Molecular Properties Through Structural Mutation and
Virtual Screening with QSAR Models”
Curt M. Breneman, Department of Chemistry, Rensselaer Polytechnic
Institute

ZHOU, Zhigang (Mr.)
Department of Chemistry, Duquesne University
“Resistant Effect Exploring of HIV-1 RT Mutation by Molecular Dynamics”
Jeffrey D. Madura, Department of Chemistry and Biochemistry, Duquesne
University

STROCKBINE, Bentley
Department of Pharmacological Sciences, Stony Brook University
“Advances in Structure Prediction Techniques”
Carlos Simmerling, Department of Chemistry, SUNY at Stony Brook

WU, Min (Ms.)
Department of Chemistry, New York University
“Structural Studies of an Environmental Carcinogen within a Y Family
Bypass DNA Polymerase”
Suse Broyde, Department of Biology, New York University

BUCHETE, Nicolae-Viorel
Department of Chemistry, Boston University
“The Effect of Relative Side Chain Orientations on the Ability of
Statistical Potentials to Identify Native-Like Structures of Proteins”
John E. Straub, Boston University