'Molecular dynamics simulation' diaporamas de présentation

Multicore versus FPGA in the Acceleration of Discrete Molecular Dynamics* +

Multicore versus FPGA in the Acceleration of Discrete Molecular Dynamics* +. Tony Dean ~ Josh Model # Martin Herbordt Computer Architecture and Automated Design Laboratory Department of Electrical and Computer Engineering Boston University http://www.bu.edu/caadlab.

759 views • 61 slides

Ribozyme Catalysis

1.16k views • 52 slides

Jeremy C. Smith, University of Heidelberg

730 views • 47 slides

Density Functional Theory An introduction

Quantum ESPRESSO Workshop June 25-29, 2012 The Pennsylvania State University University Park, PA. Density Functional Theory An introduction. Marco Buongiorno Nardelli Department of Physics and Department of Chemistry University of North Texas and Oak Ridge National Laboratory. Overview.

1.79k views • 45 slides

What is expected:

SMA5233 Particle Methods and Molecular Dynamics Lecture 1: Introduction A/P Chen Yu Zong Tel: 6516-6877 Email: phacyz@nus.edu.sg http://bidd.nus.edu.sg Room 08-14, level 8, S16 National University of Singapore. What is expected: .

549 views • 41 slides

- 2013 - 3D Structures of Biological Macromolecules Part 6: Selected Topics

475 views • 37 slides

Protein Structural Organization

Lecture 4: Protein Structure and Structural Modeling Prof. Chen Yu Zong Tel: 6874-6877 Email: csccyz@nus.edu.sg http://xin.cz3.nus.edu.sg Room 07-24, level 7, SOC1 National University of Singapore. Protein Structural Organization. Proteins are made from just 20 kinds of amino acids.

605 views • 31 slides

Homology Modeling

409 views • 22 slides

Simulating Protein Folding

Simulating Protein Folding. - Some Ideas. Christian Hedegaard Jensen Dmitry Nerukh. Outline. Introduction Transition Matrix Wang-Landau. Outline. Introduction Transition Matrix Wang-Landau. Introduction.

309 views • 20 slides

AutomaDeD : Scalable Root Cause Analysis

315 views • 19 slides

Atomic & Molecular Nanotechnology G. Ali Mansoori, Bio & Chem Eng; Dept.s

Atomic & Molecular Nanotechnology G. Ali Mansoori, Bio & Chem Eng; Dept.s Prime Grant Support: ARO, KU, UMSL, ANL. Problem Statement and Motivation. Experimental and theoretical studies of organic nanostructures derived from petroleum (Diamondoids, asphaltenes, etc.)..

316 views • 16 slides

Ribosomal signature

Ribosomal signature. Conserved & Characteristic positions on the ribosome. Assembly initiation site. Peptidyl transferase center. Adapted from Roberts et al. PNAS 2008. Q:. Evolutionary pressure?. Function in modern ribosome?. Signature function scenario I: Small Subunit Assembly.

255 views • 13 slides

Hole mobility in semiconductor nanowires : temperature and strain effects

Hole mobility in semiconductor nanowires : temperature and strain effects. Mariama Rebello de Sousa Dias Advisor : Prof. Dr. Victor Lopez Richard . Sumary. Electron phonon interaction via deformation potential; Interaction potential; Matrix element calculation; Deformation Potential;

250 views • 12 slides

Crack Propagation in Brittle Solids

Crack Propagation in Brittle Solids. CUDA Simulation Benjy Kessler. Background. Given a brittle substance with a crack in it. The goal is to study how the crack propagates in the substance as a function of time.

234 views • 10 slides

GPCR's in a nut shell

GPCR's in a nut shell. 30 % of the genome codes for membrane proteins. The GPCR superfamily is the largest among the membrane proteins. More than 50% of the drugs targets are focussed on GPCR's. The top 200 selling drugs are based on GPCR. In 2003 the worldwide sales reached $47 billion.

349 views • 9 slides

Atomic & Molecular Nanotechnology G. Ali Mansoori, Bio & Chem Eng; Dept.s

Atomic & Molecular Nanotechnology G. Ali Mansoori, Bio & Chem Eng; Dept.s Prime Grant Support: ARO, KU, UMSL, ANL. Problem Statement and Motivation. Experimental and theoretical studies of organic nanostructures derived from petroleum (Diamondoids, asphaltenes, etc.)..

126 views • 5 slides

Radioactive decay

Just for Kicks: a Molecular Dynamics Simulation by Dino B. Jet engine. Use the force from the Lennard-Jones potential. Begin from some initial positions. Particle positions adjust to minimize potential energy. ODE solved numerically with fourth order Runge-Kutta method. Radioactive decay.

157 views • 3 slides

Molecular dynamics simulation of chloride ion channels (CIC)

Molecular dynamics simulation of chloride ion channels (CIC). Hongmei Liu, Cynthia Jameson and Sohail Murad , Chemical Engineering Department Prime Grant Support: US National Science Foundation. Need for understanding transport of ions in biological membranes

163 views • 1 slides

Preparation and Composition

Sputtering. Target : C-terminated SiC, T S = 673 K, potential: Tersoff x,y-axis: periodic boundary condition z-axis: open surface - 3072 Si atoms, 3072 C atoms (ME software) - 8000 Si atoms, 8000 C atoms (IMD software)

118 views • 1 slides

H Nury et al. Nature 469 , 428-431 (2011) doi:10.1038/nature09647

Molecular dynamics simulation of propofol bound to GLIC. H Nury et al. Nature 469 , 428-431 (2011) doi:10.1038/nature09647.

178 views • 1 slides