'Molecular mechanics' presentation slideshows

Whither nanotechnology?

Whither nanotechnology?. Ralph C. Merkle Distinguished Professor of Computing Georgia Tech College of Computing. Web pages. www.foresight.org. www.zyvex.com/nano. www.nano.gov. Health, wealth and atoms. Arranging atoms. Flexibility Precision Cost. Richard Feynman,1959.

818 views • 69 slides

When is classical mechanics a reasonable approximation?

SMA5233 Particle Methods and Molecular Dynamics Lecture 2: Physical Principles and Design Issues of MD A/P Chen Yu Zong Tel: 6874-6877 Email: phacyz@nus.edu.sg http://bidd.nus.edu.sg Room 08-14, level 8, S16 National University of Singapore.

826 views • 65 slides

New Architectures for a New Biology

New Architectures for a New Biology. Martin M. Deneroff deneroff@deshaw.com D. E. Shaw Research, LLC. *** Background (A Bit of Basic Biochemistry). DNA Codes for Proteins. The 20 Amino Acids. Polypeptide Chain. Source: www.yourgenome.org. Levels of Protein Structure.

666 views • 59 slides

Computational Modeling of Protein-Ligand Interactions

Computational Modeling of Protein-Ligand Interactions. Steven R. Gwaltney Department of Chemistry Mississippi State University Mississippi State, MS 39762. Auguste Comte, 1830.

562 views • 43 slides

Why?

505 views • 32 slides

Structure based design - modelling

440 views • 30 slides

Molecular Mechanics, Molecular Dynamics, and Docking

Molecular Mechanics, Molecular Dynamics, and Docking. Michael Strong, PhD National Jewish Health University of Colorado, Denver. Proteins are Dynamic Structures. Aquaporin. Water traveling through Aquaporin pore.

606 views • 30 slides

Protein Folding & Biospectroscopy Lecture 5

Protein Folding & Biospectroscopy Lecture 5. F14PFB David Robinson. Protein Folding. Introduction Protein Structure Interactions Protein Folding Models Biomolecular Modelling Bioinformatics. Classical Molecular Dynamics Simulations of Proteins.

539 views • 30 slides

Molecular Modeling

Molecular Modeling. Part I. A Brief Introduction to Molecular Mechanics. Molecular Modeling (Mechanics). Calculation of preferred (lowest energy) molecular structure and energy based on principles of classical (Newtonian) physics

772 views • 28 slides

Introduction to Computational Chemistry

Introduction to Computational Chemistry. Meredith J. T. Jordan m.jordan@chem.usyd.edu.au School of Chemistry, University of Sydney . Format. Introductory lectures from me Master Classes from people who know what they are doing:

1.78k views • 26 slides

From Nano to Geo Atoms at Play

354 views • 26 slides

Chemistry 6440 / 7440

Chemistry 6440 / 7440. Molecular Mechanics. Resources. Grant and Richards, Chapter 3 Leach, Chapter 3 Jensen, Chapter 2 Cramer, Chapter 2 Burkert and Allinger, Molecular Mechanics (ACS Monograph 177, 1982) Bowen and Allinger, Rev. Comput. Chem. 2, 81 (1991). Empirical Force Fields.

424 views • 25 slides

A Short History of Molecular Graphics and Modelling Graham Richards University of Oxford

A Short History of Molecular Graphics and Modelling Graham Richards University of Oxford. Prehistory. 1961 Ferranti Mercury 32k Autocode. Prehistory. Words which did not exist Computational chemistry Molecular mechanics Molecular modelling Molecular graphics. History. Molecules.

387 views • 25 slides

Computational Spectroscopy Introduction and Context

Computational Spectroscopy Introduction and Context. Chemistry 713 (a) What is spectroscopy? (b) Model Chemistries. What is Spectroscopy?. A plot of light intensity or power as a function of frequency, ? , or wavelength, ?

373 views • 20 slides

Exploring C-Chem with numeric MM and Ab-Initio methods

Masood Malekghassemi. Exploring C-Chem with numeric MM and Ab-Initio methods. The Project. Comptuational Chemistry Methods Step 1: Molecular Mechanics Step 2: Ab-initio quantum chemical methods Analysis and translation of Ab-initio quantum chemical methods to molecular mechanics rules

395 views • 19 slides

Computational Chemistry, WebMO, and Energy Calculations

Computational Chemistry, WebMO, and Energy Calculations. Lecture CompChem 1 Chemistry 347 Hope College. Chemistry 347: Chemical Modeling Lab. Overall Goal: Use mathematical and computer models to understand and predict chemical structure, properties, and reactivity Methods:

446 views • 18 slides

Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009

Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009. Prof. C. Heath Turner Lecture 08. Some materials adapted from Prof. Keith E. Gubbins: http://gubbins.ncsu.edu Some materials adapted from Prof. David Kofke: http://www.cbe.buffalo.edu/kofke.htm. Molecular Simulations.

219 views • 14 slides

HPC in molecular modelling

308 views • 11 slides

Exploring C-Chem with numeric MM and Ab-Initio methods

Masood Malekghassemi. Exploring C-Chem with numeric MM and Ab-Initio methods. What the heck is up with this janx?. Comptuational Chemistry Methods Step 1: Molecular Mechanics Step 2: Ab-initio quantum chemical methods

226 views • 10 slides

COMPUTATIONAL METHODS : 1. MOLECULAR MECHANICS (to explore the potential energy surface) 2. DENSITY FUNCTIONAL THEORY, D

INTERPRETATION STRATEGY. GOAL: a quantitative interpretation of the vibrational spectra (IR and Raman) i.e. the assignment of the whole spectrum to the respective normal modes of vibration:. THEORETICAL APPROACH NORMAL COORDINATE ANALYSIS (Wilson GF method): Input: 1. Geometry (G matrix)

293 views • 8 slides