'Molecular simulation' diaporamas de présentation

A Definition of Interfaces for Protein Oligomers

A Definition of Interfaces for Protein Oligomers. Andrew Ban Biochemistry & Computer Science Duke University. Protein-Protein Complexes. Ribonuclease Regulation. Venom Neutralization. Retrovirus Propogation. Cell Signaling. Oxygen Transport. Protein-Protein Complexes. DNA Upkeep.

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Parallel Computing in Chemistry

590 views • 35 slides

Parallel Computing in Chemistry

537 views • 35 slides

Advanced Topics in Molecular Monte Carlo Method

Applied Statistical Mechanics Lecture Note - 12. Advanced Topics in Molecular Monte Carlo Method. ????? ??????? ???. Contents. Free Energy Calculations Gibbs Ensemble Method Biased Sampling Method. Introduction. Previous simulation methods : Properties of a single isolated phase

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Glyco-MGrid: A Collaborative Molecular Simulation Grid for e-Glycomics

Glyco-MGrid: A Collaborative Molecular Simulation Grid for e-Glycomics. Karpjoo Jeong ( jeongk@konkuk.ac.kr ) Applied Grid Computing Center Konkuk University. Collaborators. Konkuk University IT : Karpjoo Jeong, Dongkwan Kim, Jonghyun Lee, , Sang Boem Lim BT : Youngjin Choi, Seunho Jung

344 views • 26 slides

Cindy Zheng Peter Arzberger Philip Papadopoulos Mason Katz

PRAGMA: A Framework For Collaborations. Cindy Zheng Peter Arzberger Philip Papadopoulos Mason Katz P acific R im A pplication and G rid M iddleware A ssembly University of California, San Diego http://www.pragma-grid.net http://goc.pragma-grid.net. Overview. PRAGMA

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Monte Carlo simulation of phase equilibria of aqueous systems

Monte Carlo simulation of phase equilibria of aqueous systems Fluid Phase Equilibria 183-184 (2001) 259-269. Kwon, Cheong Hoon Thermodynamics and Properties Lab. Dept. of Chemical and Biological Engineering, Korea Univ. Abstract. 1. Semi-empirical two-body potential models

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Arthi Jayaraman Post Doc, University of Illinois Urbana Champaign

BITS Embryo Lecture Multi-scale modeling and molecular simulations of materials and biological systems. Arthi Jayaraman Post Doc, University of Illinois Urbana Champaign Ph.D. North Carolina State University 2006 B.E. Hons (Chemical Engineering) BITS Pilani 2000. Outline.

399 views • 19 slides

Monte Carlo simulation of phase equilibria of aqueous systems

Monte Carlo simulation of phase equilibria of aqueous systems Fluid Phase Equilibria 183-184 (2001) 259-269. Kwon, Cheong Hoon Thermodynamics and Properties Lab. Dept. of Chemical and Biological Engineering, Korea Univ. Abstract. 1. Semi-empirical two-body potential models

301 views • 19 slides

CE 530 Molecular Simulation

CE 530 Molecular Simulation. Lecture 6 David A. Kofke Department of Chemical Engineering SUNY Buffalo kofke@eng.buffalo.edu. Statistical Mechanics. Theoretical basis for derivation of macroscopic behaviors from microscopic origins

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From Transition Metal Chemistry to Molecular Simulation of Proteins

From Transition Metal Chemistry to Molecular Simulation of Proteins. Computational Chemistry Approaches. Adriana Dinescu Wilkes University. Computational Chemistry Applications Structure-Based Drug Design Materials Science Catalysis. Molecular Structures Energy of Molecules

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Molecular Modeling

Molecular Modeling. Steven O. Nielsen, UTD Chemistry. How do we obtain a molecular picture of chemical systems ?. Answer:. Molecular simulation?. AFM?. TEM?. small protein (peptide) binding to a carbon nanotube. example:. Atomic Force Microscopy?.

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Molecular Modeling

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Molecular Simulation of Gas Separations

Molecular Simulation of Gas Separations. Sohail Murad , Chemical Engineering Department Primary Grant Support: US National Science Foundation. Understand The Molecular Basis For Membrane Based Gas Separations

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Research experience and mentoring for career development

Research experience and mentoring for career development.

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NC STATE UNIVERSITY

CMC. Addition of silica. Molar fraction of surfactant, X S. Surfactant removal. Reduced density, r r. T= 192 K. T= 290 K. Freezing of LJ CCl 4 confined in multi-walled carbon nanotubes (carbon walls not shown). T =140 K. Active site (-COOH). Ammonia (NH 3 ). evaporation of water.

101 views • 1 slides

NC STATE UNIVERSITY

CMC. Addition of silica. Molar fraction of surfactant, X S. Surfactant removal. Reduced density, r r. T= 192 K. T= 290 K. Freezing of LJ CCl 4 confined in multi-walled carbon nanotubes (carbon walls not shown). T =140 K. Active site (-COOH). Ammonia (NH 3 ). evaporation of water.

66 views • 1 slides