TITLE:

MODELING NANOSCALE SYSTEMS: COARSE-GRAINED RIGID BLOB DYNAMICS AND MODELING IMMUNOLOGICAL SYSTEMS (No. 17)

DATE:

Friday, October 10th, 2003

TIME:

3:30 PM

LOCATION:

GMCS 214

SPEAKER:

Antonio Redondo, Los Alamos National Lab, Theoretical Division, Los Alamos, New Mexico

ABSTRACT:

We will discuss two different types of modeling approaches for nanoscale systems. Coarse-grained rigid blob dynamics is a novel approach to carry out molecular dynamics calculations with particles that may consist of many atoms each (we call these particles “blobs”). We have constructed a set of potential interactions between pairs of blobs based on individual pairwise interactions between the atoms that constitute each blob. These potentials are then used to model the system using molecular dynamics or the Monte Carlo method. The second approach we will discuss, time-permitting, is a quantitative model of immunological reaction cascades between proteins outside and inside a cell when activated by an agent such as allergens (e.g., pollen) or toxins. The modeling is carried out in either deterministic (coupled differential equations) or stochastic (Monte Carlo) modes.

HOST:

Jose Castillo

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