Proteins and Wave Functions

Science in the open

Pages

  • Home
  • Teaching and Traveling
  • Bachelor Projects

Thursday, July 14, 2011

My presentation for WATOC 2011

Jan Jensen's presentation at WATOC 2011
View more presentations from molmodbasics
Posted by Jan Jensen at 14:53
Email ThisBlogThis!Share to TwitterShare to FacebookShare to Pinterest
Labels: efmo, presentations, QM/MM, WATOC

No comments:

Post a Comment

Newer Post Older Post Home
Subscribe to: Post Comments (Atom)

Jan's twitter feed

Tweets by @janhjensen

About the blog

News and views on computational chemistry from the Center for Computational Molecular Sciences at the University of Copenhagen

Who's blogging

  • Anders
  • Casper
  • Jan
  • Janus
  • Luca
  • Martin A
  • Martin H
  • Stephan

Blogs by COMS members

  • QMVIEWS
    Shame on Science - In 2015 I wrote about Cas9 stuff: http://qmviews.blogspot.com/2015/09/literature-004-jinek-et-al-elife-2013.html In the last part, I mentioned very early e...
    2 months ago
  • Molecular Modeling Basics
    Computational Chemistry Highlight: September issue - The September issue of Computational Chemistry Highlights is out. CCH is an overlay journal that identifies the most important papers in computational and ...
    4 months ago
  • Molecular Electromagnetism - A CompChem Approach
    Erratum to Eq. (10.14) - Eq. (10.14) can also be written as, which is a better starting point for the exercise
    10 months ago
  • Science. Shared. Data.
    Generate CUBE files in GAMESS - GAMESS can generate CUBE files of various computable properties so you can visualize the results in programs like Avogadro or GaussView. Here, I'll show ho...
    2 years ago
  • Computer and Chemistry
    Setting up a computational cluster (HPC), part 2 - Now that we can easily provide DHCP, DNS and TFTP and a debian image for all the nodes, we want to make it easy to maintain the cluster and setup user mana...
    3 years ago
  • Computational Biochemistry
    Slides from my PhD defence - https://dl.dropboxusercontent.com/u/17435887/talks_and_posters/phd-def.pdf
    4 years ago
  • Python in Chemistry
    Howto figure out whether two lists have any elements in common - While working with FragIt I had to figure out whether two lists had some elements in common (it does not matter which!) and I came up with the following pi...
    5 years ago
  • CentOS n00b
    Compiling BOOST with custom GCC location - Compiling BOOST on our shared cluster running CentOS 5 is always a pain in the neck. The default GCC version is 4.1, so compiling programs with just the de...
    5 years ago
  • Simply P450s
    Your first talk at a conference - Here follows my personal view (ramblings) on how a first talk at an international conference can be, and what you can do to make the best out of it. This i...
    5 years ago

Subscribe via email

Enter your email address:

Delivered by FeedBurner

Subscribe To PAWF

Posts
Atom
Posts
Comments
Atom
Comments

Popular Posts

  • Planned papers for 2019
  • Open access chemistry publishing options in 2019
  • Selecting full residues within a certain distance of another residue or atom in PyMOL
  • Screening for large energy storage capacity of meta-stable dihydroazulenes Part 3
  • xyz2mol: converting an xyz file to an RDKit mol object
  • Writing an impact neutral review
  • Screening for large energy storage capacity of meta-stable dihydroazulene Part 2
  • Microstates, macrostates, and the Boltzmann distribution
  • Making random molecules one atom at a time
  • Conformational search for the global minimum

Labels

  • adiabatic mapping (1)
  • arXiv (14)
  • Basis Set (1)
  • beta-lactamase (1)
  • BioFET (4)
  • BioFET-SIM (7)
  • blog (1)
  • blogging (2)
  • Calendar (1)
  • CASPT2 (1)
  • CASSCF (1)
  • chemical shifts (2)
  • cheminformatics (11)
  • ChemShell (1)
  • chorismate (2)
  • chorismate mutase (2)
  • classical simulation (1)
  • code snippets blog blogger python fortran c cpp cplusplus c++ syntax highlighter craftyfella pre (1)
  • communicating science (8)
  • Computational Chemistry (5)
  • computational chemistry highlights (3)
  • COMS (2)
  • conferences (6)
  • courses (1)
  • cytochrome P450cam (1)
  • data analysis (1)
  • defence (1)
  • DGU (28)
  • Dismutase (1)
  • efmo (19)
  • enzyme (2)
  • enzyme redesign (3)
  • exercises (1)
  • FMO (2)
  • fragit (4)
  • fragmentation (4)
  • Frozen Bond (1)
  • funding (2)
  • gamess (3)
  • guides (3)
  • HDCL (1)
  • histogram (1)
  • Hückel (2)
  • hyperref (1)
  • inspiration (1)
  • interesting paper (4)
  • iPad (5)
  • Java (1)
  • jmol (2)
  • Journals (3)
  • jsmol (1)
  • KDE (1)
  • kernel density estimate (1)
  • latex (1)
  • manuscript (2)
  • math (1)
  • MC sampling (2)
  • MD (1)
  • MM (1)
  • MolCalc (2)
  • molecular dynamics (4)
  • MOOC (2)
  • mopac (3)
  • mp2 (2)
  • mutagenesis (1)
  • news (8)
  • NMR (10)
  • non-experts (5)
  • note to self (5)
  • oniom (1)
  • open access (39)
  • open positions (12)
  • open science (35)
  • Optimization techniques (4)
  • orthogonal (1)
  • orthonormal (1)
  • papers (12)
  • pcm (4)
  • peer instruction (16)
  • peerj (9)
  • pen- and screencasts for teaching (15)
  • phd job opening (1)
  • pka (15)
  • plos one (41)
  • pm6 (1)
  • Posts from other blogs (7)
  • presentations (16)
  • programming (1)
  • programs (2)
  • project status (1)
  • propka (3)
  • proposals (4)
  • Protein G (1)
  • PyMOL (2)
  • PyRosetta (3)
  • python (10)
  • QM (2)
  • QM/MM (12)
  • RDKit (6)
  • reviews (32)
  • revised (1)
  • rhf (1)
  • Ryde (2)
  • sarcasm (2)
  • semiempirical (9)
  • Seminars (4)
  • statistical mechanics (17)
  • statistics (1)
  • Superoxide (1)
  • symmetry (1)
  • teaching (52)
  • text editing (1)
  • thermodynamics (3)
  • thesis (1)
  • tools (1)
  • twiter (1)
  • vector (1)
  • WATOC (9)
  • WIREs Comput Mol Sci (1)

Blog Archive

  • ►  2019 (6)
    • ►  February (1)
    • ►  January (5)
  • ►  2018 (23)
    • ►  November (1)
    • ►  October (1)
    • ►  September (2)
    • ►  August (1)
    • ►  July (5)
    • ►  March (4)
    • ►  February (4)
    • ►  January (5)
  • ►  2017 (24)
    • ►  December (3)
    • ►  November (2)
    • ►  September (1)
    • ►  August (1)
    • ►  July (1)
    • ►  May (4)
    • ►  April (2)
    • ►  February (3)
    • ►  January (7)
  • ►  2016 (30)
    • ►  December (1)
    • ►  November (5)
    • ►  October (2)
    • ►  September (2)
    • ►  August (4)
    • ►  July (3)
    • ►  June (2)
    • ►  May (2)
    • ►  April (4)
    • ►  March (3)
    • ►  January (2)
  • ►  2015 (37)
    • ►  December (2)
    • ►  November (2)
    • ►  October (2)
    • ►  September (3)
    • ►  August (4)
    • ►  July (2)
    • ►  May (4)
    • ►  April (3)
    • ►  March (7)
    • ►  February (3)
    • ►  January (5)
  • ►  2014 (39)
    • ►  December (2)
    • ►  November (4)
    • ►  October (1)
    • ►  September (1)
    • ►  July (4)
    • ►  June (7)
    • ►  May (3)
    • ►  April (2)
    • ►  March (7)
    • ►  February (2)
    • ►  January (6)
  • ►  2013 (72)
    • ►  December (4)
    • ►  November (3)
    • ►  October (2)
    • ►  September (3)
    • ►  August (6)
    • ►  July (4)
    • ►  June (2)
    • ►  May (13)
    • ►  April (9)
    • ►  March (6)
    • ►  February (6)
    • ►  January (14)
  • ►  2012 (96)
    • ►  December (11)
    • ►  November (6)
    • ►  October (5)
    • ►  September (6)
    • ►  August (10)
    • ►  July (4)
    • ►  June (8)
    • ►  May (12)
    • ►  April (6)
    • ►  March (7)
    • ►  February (11)
    • ►  January (10)
  • ▼  2011 (87)
    • ►  December (6)
    • ►  November (3)
    • ►  October (3)
    • ►  September (5)
    • ►  August (4)
    • ▼  July (13)
      • Luca's presentation at WATOC
      • Wacom Bamboo tablet
      • Programmer has midlife crisis: wants to become sci...
      • Jan's talk at WATOC 2011 part 2
      • Summarizing a paper using Prezi and Screencast-o-m...
      • New paper: Ring current effects in proteins
      • Erik at WATOC
      • Ditte at WATOC
      • Casper at WATOC
      • WATOC: the cathedral
      • Martin at WATOC
      • Anders at WATOC
      • My presentation for WATOC 2011
    • ►  June (1)
    • ►  May (7)
    • ►  April (2)
    • ►  March (19)
    • ►  February (20)
    • ►  January (4)

Interesting blogs

  • Henry Rzepa
    The Graham reaction: Deciding upon a reasonable mechanism and curly arrow representation. - Students learning organic chemistry are often asked in examinations and tutorials to devise the mechanisms (as represented by curly arrows) for the core co...
    3 days ago
  • Noel O'Blog
    Transitive reduction of large graphs - There are a number of graph algorithms with not-so-obvious names, and "transitive reduction" is one of those. When I first needed to implement this algorit...
    4 days ago
  • Computational Chemistry Highlights
    Discovery of conical intersection mediated photochemistry with growing string methods - Cody Aldaz, Joshua A. Kammeraad and Paul M. Zimmerman (2018) Highlighted by Jan Jensen Photochemistry is becoming an increasing important synthetic tool b...
    3 weeks ago
  • Computational Organic Chemistry
    Very long C-C bond - Chemists are constantly checking the limits of theories, and the limits of bonding is one that has been subject to many tests of late. I have posted on two...
    4 weeks ago
  • Chemical Quantum Images
    Benzene excimer - I created this picture to illustrate excimer formation in the benzene dimer after light irradiation. We start with a slip-stacked geometry shown on the upp...
    2 months ago

Our Software

  • PROPKA GUI
  • BioFET-SIM webserver
  • BioFET-SIM App
  • PROPKA webserver
  • FragIt
  • Molecule Calculator

Links

  • Center for Computational Molecular Sciences
  • Jan's friendfeed
  • Seminars + News

Followers

Powered by Blogger.