'Molecular dynamics' presentation slideshows

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Analytic Methods

Analytic Methods

Analytic Methods. Bjorn Engquist University of Texas at Austin Tutorial on analytic multi-scale techniques in the IPAM program: Bridging Time and Length Scales in Materials Science and Bio-Physics, September 15-16. Outline. Overview 1.1 Multi-scale models 1.2 Computational complexity

By Faraday
(330 views)

Electrostatic Potential on HLA-DPB1*1701 and HLA-DPB1*0401: Implications for Putative Mechanism of Chronic Beryllium Dis

Electrostatic Potential on HLA-DPB1*1701 and HLA-DPB1*0401: Implications for Putative Mechanism of Chronic Beryllium Dis

Electrostatic Potential on HLA-DPB1*1701 and HLA-DPB1*0401: Implications for Putative Mechanism of Chronic Beryllium Disease. James A. Snyder, Ainsley Weston, Sally S. Tinkle and Eugene Demchuk. Health Effects Laboratory Division, National Institute for Occupational Safety and Health,

By milo
(225 views)

Well Separated Pair Decomposition

Well Separated Pair Decomposition

Well Separated Pair Decomposition. 16 GigaYears and 3.3 Million Light Years Playing. Applications. Astronomy Molecular Dynamics Fluid Dynamics Plasma Physics And Guess What: Surface Reconstruction. N-Body Simulation.

By elma
(275 views)

Evolution of Computational Approaches in NWChem

Evolution of Computational Approaches in NWChem

Evolution of Computational Approaches in NWChem. Eric J. Bylaska , W. De Jong, K. Kowalski, N. Govind, M. Valiev, and D. Wang High Performance Software Development Molecular Science Computing Facility. Outline. Overview of the capabilities of NWChem

By toby
(184 views)

Radiation Damage effects in alkali silicate glasses Thorsten Stechert Imperial College London 15/16 December 2010 Manche

Radiation Damage effects in alkali silicate glasses Thorsten Stechert Imperial College London 15/16 December 2010 Manche

Radiation Damage effects in alkali silicate glasses Thorsten Stechert Imperial College London 15/16 December 2010 Manchester Supervised by: Prof. Robin Grimes and Dr. Luc Vandeperre. Outline. Problem definition Modelling glasses Radiation damage effects Conclusions Further Work.

By josette
(165 views)

Peter C. Preusch, Ph.D. Pharmacology, Physiology, and Biological Chemistry Division National Institute of General Me

Peter C. Preusch, Ph.D. Pharmacology, Physiology, and Biological Chemistry Division National Institute of General Me

Principles of Clinical Pharmacology January 10, 2007 Module 2: Drug Metabolism and Transport Unit 6: Equilibrative and Concentrative Drug Transport. Peter C. Preusch, Ph.D. Pharmacology, Physiology, and Biological Chemistry Division

By niveditha
(201 views)

The Anton Project at the National Resource for Biomedical Supercomputing

The Anton Project at the National Resource for Biomedical Supercomputing

The Anton Project at the National Resource for Biomedical Supercomputing. HPC User Forum Houston, TX April 6, 2011. Contributors. Joel Stiles, Ph.D , M.D. Director, NRBSC Markus Dittrich , Senior Scientific Specialist NRBSC Ralph Roskies , Scientific Director, PSC

By toby
(151 views)

PHY 7 11 Classical Mechanics and Mathematical Methods 10-10:50 AM MWF Olin 103

PHY 7 11 Classical Mechanics and Mathematical Methods 10-10:50 AM MWF Olin 103

PHY 7 11 Classical Mechanics and Mathematical Methods 10-10:50 AM MWF Olin 103 Plan for Lecture 12: Continue reading Chapter 3 & 6 Hamiltonian formalism Phase space & Liouville’s theorem Modern applications. Hamiltonian formalism. Phase space. Liouville’s Theorem (1838)

By heman
(222 views)

Molecular Dynamics of PAMAM Dendrimers

Molecular Dynamics of PAMAM Dendrimers

Molecular Dynamics of PAMAM Dendrimers. Jovan Mijovic and Sanja Ristic (Polytechnic University) and Jose Kenny (University of Perugia, Italy). DMR-0346435 NSF-EC.

By eldon
(156 views)

PWscf, FPMD and CP (Democritos Package) Tutorial

PWscf, FPMD and CP (Democritos Package) Tutorial

PWscf, FPMD and CP (Democritos Package) Tutorial. Carlo Cavazzoni (High Performance Computing Group) CINECA. Outline. ab-initio simulations introduction PWSCF and Democritos package Installation Functionality Simple examples. The scope of computer simulation.

By deepak
(520 views)

CIS 565: GPU Programming and Architecture

CIS 565: GPU Programming and Architecture

CIS 565: GPU Programming and Architecture. Original Slides by: Suresh Venkatasubramanian Updates by Joseph Kider and Patrick Cozzi. Administrivia. Meeting Monday and Wednesday 6:00 – 7:30pm Moore 212. Recorded lectures upon request Website: http://www.seas.upenn.edu/~cis565/.

By neka
(155 views)

Jianlin Cheng, PhD Assistant Professor Computer Science Department & Informatics Institute University of Missouri, C

Jianlin Cheng, PhD Assistant Professor Computer Science Department & Informatics Institute University of Missouri, C

Protein Structure Prediction and Analysis Tools. Jianlin Cheng, PhD Assistant Professor Computer Science Department & Informatics Institute University of Missouri, Columbia 2012. Sequence, Structure and Function. AGCWY……. Cell. Amino Acids. Wikipedia. Protein Folding Movie.

By suelita
(225 views)

The Projector Augmented Wave invented by P.E. Blochl, 1994 IBM Research Division, Zürich Research Laboratory

The Projector Augmented Wave invented by P.E. Blochl, 1994 IBM Research Division, Zürich Research Laboratory

The Projector Augmented Wave invented by P.E. Blochl, 1994 IBM Research Division, Zürich Research Laboratory. Electronic Structure Course, UC Davis by Ryan Snow. Gruezi!. Pseudopotentials. Computationally efficient Soft pseudopotentials Nodeless w.f. Frozen Core Approximation

By kateb
(113 views)

Goals: • Understand and predict unique plasticity phenomena at nano and submicron scales

Goals: • Understand and predict unique plasticity phenomena at nano and submicron scales

NANOMESO: A NSF-EC Cooperative Activity on Nano/Meso Scale Effects on Crystal Plasticity Peter M. Anderson and Ju Li, Ohio State Univ. DMR 0502711 William D. Nix, Stanford University, DMR 0502208. NANOMESO Web Site: http://www.mse.osu.edu/~andersonp/nanomeso.html. Goals:

By tuwa
(69 views)

Introduction to Bioinformatics

Introduction to Bioinformatics

Introduction to Bioinformatics. What is Bioinformatics?. NIH – definitions .

By nixie
(127 views)

Time fluctuations in density and dielectric constant of low and high density liquid water

Time fluctuations in density and dielectric constant of low and high density liquid water

Time fluctuations in density and dielectric constant of low and high density liquid water. ERIK LASCARIS, Boston University Cui Zhang, UC Davis Giulia A. Galli , UC Davis Giancarlo Franzese , Universitat de Barcelona H. Eugene Stanley, Boston University. Liquid-Liquid Phase Transition.

By waggoner
(213 views)

Ludek Matyska, CESNet on behalf of HealthGrid National University of Singapore , May 4th, 2010

Ludek Matyska, CESNet on behalf of HealthGrid National University of Singapore , May 4th, 2010

Biomedical activities using Grid Technology. Ludek Matyska, CESNet on behalf of HealthGrid National University of Singapore , May 4th, 2010 . Credits: A. Da Costa, Y. Legré, V. Breton. Outline. Grid computing to adress biomedical challenges European Grid Infrastructures

By ocean
(113 views)

D. P. Landau 				Center for Simulational Physics 				The University of Georgia  Introduction and perspective Methodolog

D. P. Landau Center for Simulational Physics The University of Georgia  Introduction and perspective Methodolog

D. P. Landau Center for Simulational Physics The University of Georgia  Introduction and perspective Methodology Monte Carlo Simulations Molecular dynamics simulations A few ‘characteristic’ examples * Summary and overview.

By maegan
(95 views)

Electronic structure

Electronic structure

Electronic structure. Important question: Why certain materials are metals and others are insulators?

By garnet
(76 views)

THE EFFECT OF HIGH SALT CONCENTRATION ON PROTEIN DYNAMICS: MOLECULAR DYNAMICS SIMULATIONS OF P.WOESEI TATA BOX-BINDING P

THE EFFECT OF HIGH SALT CONCENTRATION ON PROTEIN DYNAMICS: MOLECULAR DYNAMICS SIMULATIONS OF P.WOESEI TATA BOX-BINDING P

THE EFFECT OF HIGH SALT CONCENTRATION ON PROTEIN DYNAMICS: MOLECULAR DYNAMICS SIMULATIONS OF P.WOESEI TATA BOX-BINDING PROTEIN. Nina Pastor 1 and Harel Weinstein 2

By taipa
(108 views)

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