Session: Molecular Modeling of Biophysical Processes I - Molecular Binding (2010 Annual Meeting)

Description:

Papers are invited that present computational approaches to investigate biological systems at high atomistic and molecular resolution. With the advent of high-performance computing systems there is an increasing capacity to make modeling efforts directly comparable to experimentally observed biological properties and behaviors. In this session, emphasis will be placed in new methodological developments as well as demonstrations of how simulations can be used to gain useful biological insight. This session focuses on processes related to molecular binding.

Sponsor:

Bioengineering

Co-Sponsor(s):

Computational Molecular Science and Engineering Forum (21)

Chair:

Neil S. Forbes
University of Massachusetts, Amherst.
Chemical Engineering
686 North Pleasant Street
Amherst, MA 01003
Phone Number: 413-577-0132
Email: forbes@ecs.umass.edu

Co-Chair:

Gaurav Arya
Assistant Professor
University of California, San Diego
Nanoengineering
9500 Gilman Drive, MC 0448
La Jolla, CA 92093-0448
Phone Number: 858-822-5542
Email: garya@ucsd.edu

Papers:

602a

Energy and Sequence Landscapes in Peptide Binding
M. Scott Shell, University of California Santa Barbara; Christine Yueh, University of California Santa Barbara

602b

Binding Free Energy Calculations to Understand the Mechanism of Sugar Binding to Lactose Permease of E. Coli
Pushkar Y. Pendse, University of Maryland, College Park; Jeffery Klauda, University of Maryland

602c

Macromolecular Crowding Effects On Multiprotein Binding Equilibria: Molecular Simulation and Theory
Jeetain Mittal, Lehigh University; Young C. Kim, Naval Research Laboratory; Jonathan Rosen, Lehigh University; Alexander Bourque, Lehigh University

602d

Molecular Modeling Aided Inhibitor Design to Target Human Cathepsin L Has Shown Promise In Finding Therapeutics to Block Sars and Ebola Infection
Tianhua Wang, University of Pennsylvania; Parag P. Shah, University of Pennsylvania; Rachel L. Kaletsky, University of Pennsylvania; Doron C. Greenbaum, University of Pennsylvania; Paul Bates, University of Pennsylvania; Scott L. Diamond, University of Pennsylvania

Intermission

602e

Predicting the Solubility Limit of Drug Molecules by Molecular Simulation
Andrew S. Paluch, University of Notre Dame; Saivenkataraman Jayaraman, Sandia National Laboratories; Edward Maginn, University of Notre Dame

602f

Computational Studies of Free Energy Calculations of Cello-Oligosaccharide Adsorption On a Cellulose Crystal Surface
Suma Peri, Texas Tech University; M.Nazmul Karim, Texas Tech University; Rajesh Khare, Texas Tech University

602g

Theoretical and Experimental Verification of Changes In Oxygen Binding Capability of Red Blood Cell Based On Magnetic Susceptibility
Xiaoxia Jin, Cleveland Clinic; Mark Yazer, University of Pittsburgh; Lee R. Moore, Cleveland Clinic Foundation; Jeffrey J. Chalmers, The Ohio State University; Maciej Zborowski, Cleveland Clinic

See more of this Group/Topical: Food, Pharmaceutical & Bioengineering Division

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