Update

Well since last time I posted a real update my dear wife glittersavvy has been busy with her new job at the uni and we have had the pleasure of being able to spend more time together. It also means the future is somewhat more exciting as we can afford to go on holiday etc, the first of which is for our 1 year anniversary of being married, and we are going to York for a few days next weekend. IT should eb really good fun as we will also get a chance to see Nix and Tofu.

On the work front I am still coding away, getting nearer to that first Warwick paper, while also working hard on my first research proposal, and preparing for applying to EPSRC for more funding. I have also been getting a few chances to do some teaching, only helping in tutorials, but it is all good fun.

But I have now been able to sign off on my literature review paper. I have seen the final cover proof of the journal, and it will appear in print on March 18th in JPCA. I also have news that another paper is being put together based on my work at Manchester. This would bring papers from my PhD to 8. And this one would be the fucking icing on the cake as the models I developed are applied to long timescale simulations to obtain macroscopic water properties. Quite good timing considering the cover article on New Scientist this week.

IN other news roleplay for this year has been restarted, and the chronicle now nears the first major event. Setting shaking stuff. All this is on etheric_labs

Otherwise we have had the pleasure of having James M stay over for the weekend, glittersavvy photobook by aiko273. It's called The Orpheum Circuit. Aiko is extremely talented and the book looks stunning. Maybe some of you might consider buying a copy? You can do so here, as well as preview the book: http://www.blurb.com/bookstore/detail/1147613

Add to that her nice new hair which I love!

So all in all not a bad few weeks!

The proof of the cover of Journal of Physical Chemistry A - My image made the cover

So this is what the cover of the journal will look like with my cover image... hoorah!!

The work in the paper is based upon my PhD project, a literature review.

Here is the abstract:

Potential Energy Surfaces Fitted by Artificial Neural Networks

Chris M. Handley, and Paul L.A. Popelier^*

Molecular Mechanics is the tool of choice for the modelling of systems that are so large or complex that it is impractical or impossible to model them by ab initio methods. For this reason there is a need for accurate potentials that are able to quickly reproduce ab initio quality results at the fraction of the cost. The interactions within force fields are represented by a number of functions. Some interactions are well understood and can be represented by simple mathematical functions while others are not so well understood and their functional form is represented in a simplistic manner or not even known. In the last 20 years there have been the first examples of a new design ethic, where novel and contemporary methods using machine learning, in particular artificial neural networks, have been used to find the nature of the underlying functions of a force field. Here we appraise what has been achieved over this time and what requires further improvements, while offering some insight and guidance for the development of future force fields.

Essex

So last Friday I was down in Essex. It was for an interview with Prof Chris Reynolds at the University of Essex in Colchester. The journey down was quick and around midday I had arrived at the uni. I had lunch bought for me and an informal chat with Reynolds. Then I had to pass an hour when the other interview candidate of the day arrived. Lets just say I wasn't that impressed by him (I was in a suit he wasn't). We then had our presentations that lasted for 15 mins each (well they should of, the other guys one last I'm sure for another 10 mins and was very boring and not that relevant to Reynolds own work). I had my interview first and I think I came across confident, flexible and creative, along with being hard working etc. Colchester, what I saw of it, isn't that bad and really if I had to move down that way it's not that big a deal.

Leaving Colchester and getting back to Manchester was a nightmare and took far too long.

So that's one interview to hear back from. I have made it to the long list of the Warwick postdoc, waiting to hear back from a consultancy job in Surrey, a credit analyst/programing/forcasting job in Halifax, and I have a telephone interview tomorrow morning for a cheminformatic post with Unilever. Oh and there is still the Manchester funding to wait for.

Oh and today it is now 3 months until the wedding. Yay!

Postdoc in Warwick

Got onto the long list for the Warwick postdoc. Not totally my best possible post but still good. Just got to answer some question for it and hope I make it to the short list and get to interviews.

Today was the deadline on the UMIP submission, so that has now gone in and we wont get to hear anything more until Paul goes for the Q&A session for it on the 4th, so finger crossed on that one.

Tomorrow is my interview in Essex. This postdoc is totally in my field of expertise so I am looking forward to this one. I have to give a 15 minute presentation on my research, so today I have been updating my final year presentation. I have given it twice so I know I can fit it and plus I know it like the back of my hand and hvae had the chance of updating a number of the figures and tables since I last presented it. Plus it's only going to be to a few people so that should be well easy.

Now just got to hear about the consultancy job in Surrey, the job in Yorkshire and the postdoc in Venice.

Wendyhouse and Stuff

Ok so far the week has been great, and so was the last one.

On the fun side of things I have had the joy of taking Sam to Wendy House in Leeds. It was touch an go for a bit as Sam had been not at her best for part of the day, a shame as she'd been looking forward to going for some time. But when it closer to us having to get ready and go she sprung into action and soon I was off to Leeds with a sexy silver mini dress clad lady (epic win!)

Wendy House was busy, and there was a fairly large contingent of the Manchester crowd (well it's not like Manchester has a good goth club any more), and we met up with Sam's mate Mel, and also Becky who Sam knew from some time back. Over all worth the effort and Sam has proclaimed that we go again next month.

As far as work is concerned right now I have a job interview on Friday in Essex, had one telephone interview last Thursday for a programming job, got head hunted for a consultancy job yesterday and also a financial analyst job. I also know my supervisor got asked for a reference by the guys in Venice for a postdoc there.

Paper wise, number 4 is half done, 5 is my freebie and is actually just paper 4 but for a more computational audience. Paper 6 has just been started and 7 is in planning (it's a review so I don't need results, just papers to read). The thesis is now at close 50,000 words, 75% complete, and looks like this.

Chapter 1 - Introduction and Background - A history of water models from the last 7 decades of research and what types of things have been done to make significant progress after the last 25 years of computational models. Covers point charge and multipolar models, ab initio and empirical models, polarizable models and those models that have been developed using AI. - Complete - 13,000 words.

Chapter 2 - Methods - Overview of all the methods used in the work covering the basics of molecular models, ab initio calculations, Quantum Chemical Topology, Multipolar Electrostatics, Neural Networks, Radial Basis Function Networks, Kriging Models and Molecular Dynamics - Editing - 9,000 words.

Chapter 3 - Research Work - Made up of sections devoted to each paper I have worked on/writing now, includes

Paper 1 - Asymptotic Dipole Enhancement of Water molecule with increasing cluster size: A QCT Analysis.
Paper 2 - A Dynamically Polarizable Water model using Multipole Moments predicted by NNs
Paper 3- Beyond Point Charges: A Dynamically Polarizable Peptide Potential - part of collaboration work so this subsection focuses on the methods I developed rather than the results.
Paper 4 + 5 - Construction of an Optimal Dynamically Polarizable Water model using Multipole Moments predicted by Machine Learning : in progress rightnow and will be submitted at the end of the month - not inserted into thess yet.
Paper 6 - MD simulation using a Dynamicall Polarizable Water Model using Multipole Moments Predicted by NNs - started

Total Words so far - 24,000
 

Chapter 4 - Overall conclusions - not started

Chapter 5 - Future work


So yeah it's turning into a beast. This time six months ago I would never have thought I could put this together.

Well back to work for me.

Halloween and fun.

Wow.... 4 months to go and I'm married! It's actually not that scary. Getting a job sorted for the new year is though.

Currently I have a few options. A programming job in West Berkshire is possible, I have to see if I can get it. Then on the 21st I have an interview for a postdoc in Essex. Yep that would mean leaving Manchester but for almost tripling my pay. Let me think. YES! Also I have postdoc applications to hear from in Venice/Padua (Yes you read that right!), Warwick, Paris and of course getting the funding for the postdoc here in Manchester. Ultimately the one in Manchester is ideal (better money and not having to move) but in all honesty all the postdocs have their advantages.

In other news, Mirrors is an awesome film. Very spooky and one scene will have you fearing the bathroom. You never know who's watching!

My wedding outfit has arrived and is currently being altered to fit better! Sam has hers and well it's gorgeous.

Halloween was spent watching quite a bit of Burlesque and going to rockworld. Mr J didn't play this year since there were too many wannabes out there. So Mr Todd was the costume of choice this year, while Sam was a divine Mrs Lovett.

We also followed this up with Sunday's Carnival Divine and this weekend watching people almost set on fire at trashkitty 's bonfire night party.

Right well back to work for me!

Pics from Halloween. Grabbed from glittersavvy 's lj.



^Sweeney Todd & Mrs Lovett getting ready for the Burlesque Ball. Mr. T doesn't look very happy! :(


^I look quite scary here.








^Yeah... I have no idea.








^Cocktail umbrella at the Burlesque Ball.


^Rockworld









And pictures from Carnival Divine on Sunday. I liked my wig so much that I wore it again.








^Chris promises his eyeshadow was MP Vampire Red, not pink!






^They had cupcakes at Carnival Divine. We got a chocolate one. Here is Chris with the case on his nose.

These were taken after the show, in the Secret Hallway! in our apartment building.