Tuesday, 24 May 2005: 9:00 AM-11:05 AM

Room 211 (Science & Engineering Resource Center)

Computers in Chemistry (COMP)

Computers in Chemistry

Organizer:Wendy D. Cornell
9:00 AM Welcoming Remarks
9:05 AM Relative Strengths of Se-N,O Interactions: Implications for GPx-like Activity
Craig A. Bayse
9:45 AM Advances in Conformational Sampling and Free Energy Calculations via Adiabatic Dynamics
Jerry B. Abrams, Lula Rosso, Mark E. Tuckerman
10:25 AM Combined use of local and global models for improving the accuracy of in silico ADME/Tox prediction
Kevin Scully, Michelle D'Souza, Gregory Banik, Yann Bidault, Jeff Oakes, Deborah Kernan

Back to The 37th Middle Atlantic Regional Meeting (May 22-25, 2005)