'Force fields' presentation slideshows

NIST Workshop on Atomistic Simulations for Industrial Needs June 23-24, 2011

Computational solutions to industrially-funded simulations. NIST Workshop on Atomistic Simulations for Industrial Needs June 23-24, 2011. Thanks to Chandler Becker for organizing the conference and for arrangements. William A. Goddard III Charles and Mary Ferkel Professor of

1.2k views • 82 slides

Quantum Mechanics and Force Fields

Quantum Mechanics and Force Fields. Hartree-Fock revisited Semi-Empirical Methods Basis sets Post Hartree-Fock Methods Atomic Charges and Multipoles QM calculations on Solids. Schrodinger Equation. Within Born-Oppenheimer Approximation. Without the electron repulsion term.

578 views • 47 slides

Protein structure and homology modeling

Protein structure and homology modeling. Morten Nielsen, CBS, BioCentrum, DTU. Objectives. Understand the basic concepts of homology modeling Learn why even sequences with very low sequence similarity can be modeled Understand why is %id such a terrible measure for reliability

657 views • 43 slides

Homology Modeling

Homology Modeling. David Shiuan Department of Life Science and Institute of Biotechnology National Dong Hwa University. Why Modeling ?. X-ray diffraction ? electron diffraction map ? electron density map ? Missing chains and residues in PDB structures No structure available.

837 views • 43 slides

Application of the ReaxFF reactive force fields to nanotechnology

Application of the ReaxFF reactive force fields to nanotechnology. Adri van Duin, Weiqiao Deng, Hyon-Jee Lee, Kevin Nielson, Jonas Oxgaard and William Goddard III Materials and Process Simulation Center, California Institute of Technology. Contents.

645 views • 34 slides

TODAY Finish Ch. 20 on Sound Then, Ch . 22 on Electrostatics

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Docking and Cancer Drug Design

Docking and Cancer Drug Design. Jennie Bever. Where to start?. Ligand (analog-based) Target (structure-based). Goals of Docking . Characterize binding site - make an image of binding site with interaction points Orient ligand into binding site - grid search

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630 views • 29 slides

TODAY Finish Ch. 20 on Sound Start Ch. 22 on Electrostatics

TODAY Finish Ch. 20 on Sound Start Ch. 22 on Electrostatics. Looking ahead: Fri Apr 12: Ch 22 finish and start Ch 23 Tues Apr 16: Finish Ch 23 + review session Fri Apr 19: Midterm 2 ( Chs . 11, 13, 14, 15, 19, 20, 22, 23). Chapter 22: Electrostatics.

420 views • 29 slides

Curtis Griffin Assistant Superintendent Hatboro-Horsham School District

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Gestalt Psychology in Historical Perspective

Gestalt Psychology in Historical Perspective. Here is a perfect example of an approach that did not have much staying power as a system or paradigm, but ironically, its components have passed the test of time and remain staple concepts in the field.

509 views • 23 slides

Anton, a Special-Purpose Machine for Molecular Dynamics Simulation

435 views • 22 slides

23 - The Fringe

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23 - The Fringe

343 views • 22 slides

Systematic force field optimization for more accurate molecular simulations

Systematic force field optimization for more accurate molecular simulations. Lee-Ping Wang Stanford Department of Chemistry OpenMM Workshop, Stanford University September 7, 2012. Preface: Getting basic help.

669 views • 19 slides

Wednesday of Week 3

Wednesday of Week 3. Monday: force fields and Verlet integration Building a bpti simulation Wednesday: Review of sims setup on dropbox Water,salt-water,bpti Running namd and analysis Friday: Student reports on progress. Review. Organization of Sims Directory. bin bpti salt-water

262 views • 18 slides

Chapter 6. Calculation of physical and chemical properties of nanomaterials. (2 hours).

400 views • 17 slides

Electricity and Magnetism

Electricity and Magnetism. Josh Kwiatkowski Grade 5 Science Mr. Marlow. Producing electric current . By moving a coil of wire in a magnetic field, electricity Is produced from the wire Stronger magnets will produce a stronger electrical current

261 views • 13 slides

Future Direction with NAMD

Future Direction with NAMD. David Hardy http://www.ks.uiuc.edu/Research /~ dhardy / NAIS: State-of-the-Art Algorithms for Molecular Dynamics. Short-term Outlook. Important for our software to support GPUs GPU acceleration is being incorporated into new supercomputers

245 views • 5 slides