This morning I attended an optional module of the course on developing teaching skills, which was dealing with the assessment of students’ learning.  I know, it does not sound so exciting… anyway, it was fascinating and informative not only to follow the pathway of this subject presented by the lecturer, but also to see how professionals with different backgrounds approach the assessment process in more or less similar ways.

My experience in this aspect of teaching is extremely limited.  I have to go back in time to my first job as a tutor of organic chemistry for biology students.  At some point one of my colleagues and me with the supervision of one of the professors of the course had to mark the written tests.  It turned out to be not an easy task.  I remember my colleague and the professor complaining benevolently about the high marks I was giving the students.  So today I have been finally introduced to the importance of developing a marking scheme to assess students’ learning and to other things as well.

When we were working in groups we had to read two essays on an environmental topic individually and, then, we had to discuss our marking.  The discussion was very vivid, not turning into an argument though, but everyone wanted to explain the reasons why the essay of student 1 was much better than the one written by student 2 or vice versa.  At the end we came to the conclusion that our group marking scheme needed some revision, and we did a relatively good job because the marks of our group were close to those assigned by professional teachers.

So today I started getting familiar with the UK academic grading scheme.  It was kind of fun having to do it in a relaxed environment.  In the real world it is most probably going to be much more complicated than just marking a couple of unknown students.

Advertisement

If I try to think about my scientific talks two out of not too many come first to my mind.  The presentation of the results of the thesis of the degree in chemistry is probably the best in my mother tongue (14th of July 2000) and the one I gave at the Biophysical Society annual meeting held in Salt Lake City in February 2006.  The latter was my first presentation at an international meeting.  I remember that I worked a lot on the preparation and the rehearsal of that talk.

This morning I attended a lecture on developing presentation skills.  At the end of the lecture we had to work on a two minutes talk about our research topic in the event we were going to be selected for a videotaped presentation.  So I was lucky enough to pick up the folded post-it with the letter p on it.  Then, me and other six colleagues with a similar luck had to present something related to our research in a little bit more than a couple of minutes.  I was kind of nervous because it usually takes me the same amount of time to introduce what kind of job I am doing.  Could I have managed to give at least a general idea of what I was actually working on?  the short answer is no.  I was the last to present and I soon realised that I would have needed a better preparation.

After the last tragic short talk the lecturer played each short talk for about one minute.  In this way each speaker had the chance to receive a helpful feedback from the lecturer and from the audience and to understand better her/his strengths and weaknesses.  Apart from a tremendous lack of confidence and structure, my talk was not so bad.  I received many useful advices from the lecturer and from the other colleagues, and hopefully they will help me to improve my presentation skills.

Today I had another early start at the office to keep track of the research project I am supposed to work on full time. In this way I managed to make time for the preparation of a couple of short tutorials for the two students I am currently supervising and for the course on developing teaching skills I started attending last week.

I was really looking forward to the lecture on supporting students with individual learning needs.  After covering the general challenges the students with different abilities encounter in an academic environment in groups, we had to try to perform some exercises to get a better understanding of what kind of hurdles a person with dyslexia has to face when it comes to writing and reading.  The wide spectrum of people with mental health illnesses was also presented at the end.  Some guidelines and suggestions on how to support students with different abilities were also shown throughout the lecture.  We were also informed about the shocking lateness it took to consider unlawful the discrimination against people with different abilities (September 2002).  

This very enlightening experience made me admire even more the resilience of people with different abilities.

I started attending the first core module of a series of modules to develop teaching skills at the University of East Anglia (UEA).  The lecturer gave an excellent talk in the Council Chamber of the Council House at UEA.  I will try to wrap it in few sentences because the day is ending soon.  Those three hours flew so fast thanks to the nice chats with other colleagues, a refreshing cup of tea with milk and a wonderful talk from a tutor of the charity organisation The Brilliant Club (www.thebrilliantclub.org).  I am really looking forward to the next module!

After a nice, relaxing and quite long lunch break I was visited by two master students I have recently started supervising in order to help them learning how to use Molecular Dynamics simulations and other Computational Chemistry tools.  So three more hours flew away and I found myself dealing with my own research for almost two hours.  Very long day at work, but I really enjoyed from the early start this morning until I left.

This is a brief list of my most recent scientific presentations:

Computer simulations of lipoproteins

Coarse-grained molecular dynamics simulations show disruption of lipid vesicles by apolipoprotein A-I and the amphipathic peptide 4F: Molecular mechanism for formation of discoidal HDL

This is a selected list of my scientific publications, published abstracts and posters:

1. Segrest JP, Jones MK, Catte A, Manchekar M, Datta G, Zhang L, Zhang R, Li L, Patterson JC, Palgunachari MN, Oram JF, Ren G (2015). Surface Density-Induced Pleating of a Lipid Monolayer Drives Nascent High-Density Lipoprotein Assembly. Structure 23 (7), 1214-1226.
2. Segrest JP, Jones MK, Catte A, Thirumuruganandham (2015). A robust all-atom model for LCAT generated by homology modeling. J. Lipid Res. 56 (3), 620-634.
3. Segrest JP, Jones MK, Catte A (2013). MD simulations suggest important surface differences between reconstituted and circulating spherical HDL. J. Lipid Res. 54 (10), 2718-2732.
4. Segrest JP, Jones MK, Catte A, Thirumuruganandham SP (2012). Validation of previous computer models and MD simulations of discoidal HDL by a recent crystal structure of apoA-I.. JOURNAL OF LIPID RESEARCH, vol. 53, p. 1851-1863, ISSN: 0022-2275.
5. Jones MK, Gu FF, Catte A, Li L, Segrest JP (2011). “Sticky” and “Promiscuous”, the Yin and Yang of Apolipoprotein A-I Termini in Discoidal High-Density Lipoproteins: A Combined Computational-Experimental Approach. BIOCHEMISTRY, vol. 50, p. 2249-2263, ISSN: 0006-2960, doi: 10.1021/bi101301g.
6. Gu FF, Jones MK, Chen JG, Patterson JC, Catte A, Jerome WG, Li L, Segrest JP (2010). Structures of Discoidal High Density Lipoproteins A COMBINED COMPUTATIONAL-EXPERIMENTAL APPROACH. THE JOURNAL OF BIOLOGICAL CHEMISTRY, vol. 285, p. 4652-4665, ISSN: 0021-9258, doi:10.1074/jbc.M109.069914.
7. Vuorela T, Catte A, Niemelä PS, Hall A, Hyvonen MT, Marrink SJ, Karttunen M, Vattulainen I (2010). Role of Lipids in Spheroidal High Density Lipoproteins. PLOS COMPUTATIONAL BIOLOGY, vol. 6, p. 1-14, ISSN: 1553-734X, doi: 10.1371/journal.pcbi.1000964.
8. Jones MK, Zhang L, Catte A, Li L, Oda MN, Ren G, Segrest JP (2010). Assessment of the Validity of the Double Superhelix Model for Reconstituted High Density Lipoproteins A COMBINED COMPUTATIONAL-EXPERIMENTAL APPROACH. THE JOURNAL OF BIOLOGICAL CHEMISTRY, vol. 285, p. 41161-41171, ISSN: 0021-9258, doi: 10.1074/jbc.M110.187799.
9. Jones MK, Catte A, Patterson JC, Gu FF, Chen JG, Li L, Segrest JP (2009). Thermal Stability of Apolipoprotein A-I in High-Density Lipoproteins by Molecular Dynamics. BIOPHYSICAL JOURNAL, vol. 96, p. 354-371, ISSN: 0006-3495, doi: 10.1016/j.bpj.2008.09.041.
10. Jones MK, Catte A, Li L, Segrest JP (2009). Dynamics of Activation of Lecithin: Cholesterol Acyltransferase by Apolipoprotein A-I. BIOCHEMISTRY, vol. 48, p. 11196-11210, ISSN: 0006-2960, doi: 10.1021/bi901242k.
11. Catte A, Patterson JC, Bashtovyy D, Jones MK, Gu F, Li L, Rampioni A, Sengupta D, Vuorela T, Niemelä P, Karttunen M, Marrink SJ, Vattulainen I, Segrest JP (2008). Structure of spheroidal HDL particles revealed by combined atomistic and coarse-grained simulations. BIOPHYSICAL JOURNAL, vol. 94, p. 2306-2319, ISSN: 0006-3495, doi: 10.1529/biophysj.107.115857.
12. Segrest JP, Jones MK, Patterson JC, Catte A (2008). Molecular Dynamics Simulated Annealing of Phospholipid- rich HDL . In: 2008 Abstracts Issue of the Biophysical Society 52nd Annual Meeting. vol. 94, p. 816.
13. Catte A, Vuorela T, Niemelä P, Murtola T, Segrest JP, Marrink SJ, Karttunen M, Vattulainen I (2008). From Discoidal to Spheroidal HDL particles through Coarse Grained and All Atom Molecular Dynamics Simulations . In: 2008 Abstracts Issue of the Biophysical Society 52nd Annual Meeting. vol. 94, p. 331.
14. Catte A, Vuorela T, Niemelä P, Murtola T, Segrest JP, Marrink SJ, Karttunen M, Vattulainen I (2008). From Discoidal to Spheroidal HDL particles through All Atom and Coarse Grained Molecular Dynamicssimulations. In: Abstracts Issue of the 7th European Conference on Computational Biology. p. 74-75
15. Segrest JP, Jones MK, Patterson JC, Catte A (2008). Molecular Dynamics Simulated Annealing of Phospholipid-rich HDL. In: Posters of the 52nd Biophysical Society Annual Meeting.
16. Catte A, Vuorela T, Niemelä P, Murtola T, Segrest JP, Marrink SJ, Karttunen M, Vattulainen I (2008). From Discoidal to Spheroidal HDL particles through All Atom and Coarse Grained Molecular Dynamics simulations. In: 7th European Conference on Computational Biology (poster).
17. Catte A, Patterson JC, Bashtovyy D, Jones MK, Gu FF, Li L, Rampioni A, Sengupta D, Niemelä P, Vattulainen I, Marrink SJ, Segrest JP (2007). Preliminary models of spheroidal HDL particles through molecular dynamics. BIOPHYSICAL JOURNAL, In: 2007 Abstract Issue of the Biophysical Society 51st Annual Meeting. p. 539A, ISSN: 0006-3495.
18. Patterson JC, Catte A, Bashtovyy D, Segrest JP (2007). Molecular dynamics simulations of normal and Milano rotamers of lipid-bound apolipoprotein A-I particles. BIOPHYSICAL JOURNAL, In: 2007 Abstracts Issue of the Biophysical Society 51st Annual Meeting. p. 408A, ISSN: 0006-3495.
19. Bashtovyy D, Catte A, Patterson JC, Segrest JP (2007). Molecular dynamics simulations of monomeric apolipoprotein A-I from a recent X-ray structure. BIOPHYSICAL JOURNAL, In: 2007 Abstracts Issue of the Biophysical Society 51st Annual Meeting. p. 248A, ISSN: 0006-3495.
20. Catte A, Patterson JC, Bashtovyy D, Jones MK, Gu F, Li L, Rampioni A, Sengupta D, Niemelä PS, Vattulainen I, Marrink SJ, Segrest JP (2007). Preliminary models of spheroidal HDL particles through molecular dynamics. In: Proceedings of the XLI Annual Conference of the Finnish Physical Society. vol. 24, p. 343.
21. Catte A, Patterson JC, Jones MK, Jerome WG, Bashtovyy D, Su ZC, Gu FF, Chen JG, Aliste MP, Harvey SC, Li L, Weinstein G, Segrest JP (2006). Novel changes in discoidal high density lipoprotein morphology: A molecular dynamics study. BIOPHYSICAL JOURNAL, vol. 90, p. 4345-4360, ISSN: 0006-3495, doi: 10.1529/biophysj.105.071456.
22. Catte A, Patterson JC, Bashtovyy D, Weinstein G, Su Z, Li L, Chen J, Jones MK, Aliste MP, Harvey SC, Segrest JP (2006). Novel Protein-Lipid Conformations of High Density Lipoproteins through Molecular Dynamics. In: 2006 Abstracts Issue of the Biophysical Society 50th Annual Meeting.
23. Catte A, Patterson JC, Jones MK, Bashtovyy D, Gu F, Li L, Segrest JP (2006). Preliminary Models of Spheroidal HDL particles through Molecular Dynamics. In: Posters of the 22nd Annual Trainee Research Symposium.
24. Catte A, Patterson JC, Jones MK, Bashtovyy D, Gu F, Aliste MP, Harvey SC, Li L, Weinstein G, Segrest JP (2006). Preliminary Models of Spheroidal HDL particles through Molecular Dynamics. In: Emory University Lectureship Award (poster).
25. Catte A, Patterson JC, Jones MK, Bashtovyy D, Gu F, Aliste MP, Harvey SC, Li L, Weinstein G, Segrest JP (2006). Preliminary Models of Spheroidal HDL particles through Molecular Dynamics. In: Frontiers in Macromolecular Simulations (poster).
26. Catte A, Patterson JC, Jones MK, Bashtovyy D, Gu F, Li S, Aliste MP, Harvey SC, Li L, Weinstein G, Rampioni A, Sengupta D, Marrink SJ, Segrest JP (2006). Preliminary Models of Spheroidal HDL particles through Molecular Dynamics. In: 15th South East Lipid Research Conference (poster).
27. Chen JG, Patterson JC, Catte A, Segrest JP, Li L (2005). Discoidal complexes of apolipoprotein A-I with different phospholipids share a common model for size heterogeneity. ARTERIOSCLEROSIS, THROMBOSIS, AND VASCULAR BIOLOGY, In: Abstracts of the 6th Annual Conference on Arteriosclerosis, Thrombosis, and Vascular Biology. vol. 25, p. E73, ISSN: 1079-5642.
28. Catte A, Patterson JC, Chen J, Li L, Jones MK, Segrest JP (2005). Molecular Dynamics Simulations of Protein-Encapsulated Lipid Bilayers Converge Rapidly to form Novel Minimal Surfaces. In: 21st Annual Trainee Research Symposium (poster).
29. Chen J, Patterson JC, Catte A, Segrest JP, Li L (2005). Discoidal Complexes of Apolipoprotein A-I with Different Phospholipids Share a Common Model for Size Heterogeneity. In: American Heart Association 6th Annual Conference on Arteriosclerosis, Thrombosis and Vascular Biology (poster).
30. Catte A, Patterson JC, Weinstein G, Su Z, Li L, Chen J, Jones MK, Aliste MP, Harvey SC, Segrest JP (2005). Novel Protein-Lipid Conformations of High Density Lipoproteins through Molecular Dynamics. In: Bio-Image Summer School – Visualization, Manipulation and Modeling of Single Biomolecules (poster).
31. Catte A, Patterson JC, Weinstein G, Su Z, Li L, Chen J, Jones MK, Aliste MP, Harvey SC, Segrest JP (2005). Novel Protein-Lipid Conformations of High Density Lipoproteins through Molecular Dynamics. In: The Protein Society 19th Symposium (poster).
32. Catte A, Cesare-Marincola F, van der Maarel JRC, Saba G, Lait A (2004). Binding of Mg2+, Cd2+, and Ni2+ to liquid crystalline NaDNA: Polarized light microscopy and NMR investigations. BIOMACROMOLECULES, vol. 5, p. 1552-1556, ISSN: 1525-7797, doi: 10.1021/bm049910p.
33. Catte A, Marincola FC, Casu M, Saba G, Lai A, Korobko A, Jesse W, van der Maarel J, Reedijk J (2003). Multinuclear NMR Investigation of the Interaction of DNA Liquid Crystals with Divalent Metal Ions. In: Biomolecular Chemistry Workshop (poster).
34. Catte A, Marincola FC, Casu M, Saba G, Lai A (2002). Multinuclear NMR investigation of the NaDNA/ethidium bromide anisotropic system. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, vol. 20, p. 99-105, ISSN: 0739-1102.
35. Catte A, Marincola FC, Casu M, Saba G, Lai A (2001). Multinuclear NMR investigation of the anisotropic system NaDNA/Ethidium Bromide. In: XXXI° Congresso Nazionale di Risonanze Magnetiche (poster).

Here is the link to a summary of the research performed from 2004 to 2008.

These are few publications with some “artistic” scientific figures:

• White RC, Datta G, Buck AKW, Chaddha M, Reddy G, Wilson L, Palgunachari MN, Abbasi M, Anantharamaiah GM (2012). Preservation of biological function despite oxidative modification of the apolipoprotein A-I mimetic peptide 4F. JOURNAL OF LIPID RESEARCH, vol. 53, p. 1576-1587.
• Murtola T, Bunker A, Vattulainen I, Deserno M, Karttunen M (2009). Multiscale modeling of emergent materials: biological and soft matter. Physical Chemistry Chemical Physics, vol. 11, p. 1869-1892, doi: 10.1039/b818051b.

Here is a modified version of the figure 2 from Murtola et al. 2009 article:

Annular shell of CO molecules and packing of the hydrophobic core of CO molecules with POPC and apoA-I molecules. (Top row) Annular CO molecules, defined as those molecules within 8 Å of any protein atoms or beads, are shown with a green space filling representation for the ms-HDL particle simulated for 8 ns at 310 K and 1 atm (after 10 ns at 410 K and 1 atm) (a) and for the CG ms-HDL particle simulated for 800 ns (3.2 μs in effective time) at 310 K and 1 atm (b), respectively. Δ40 apoA-I molecules are space filling in skyblue and cyan. Proline residues are space filling in yellow. Central CO molecules were observed only in the CG model (B, space filling in purple). (Middle rows) The packing of CO molecules in atomistic and CG ms-HDL particles shows the interdigitation and intercalation of CO molecules with POPC and apoA-I molecules, respectively. (Bottom row) Licorice and bead representations of the atomistic and CG CO molecule with its different moieties highlighted in red (short acyl chain), green (sterol ring), and blue (oleate chain), respectively. The percentage of the average number of contacts of different parts of the CO molecule with the protein is also shown with the same color code used to represent the different moieties of the CO molecule.

This is a short version of my curriculum vitae

I have been doing research mainly devoted to the study of discoidal and spheroidal HDL particles containing apoA-I using all atom (AA) and coarse-grained (CG) MD simulations for the last eight years. I have acquired a substantial expertise in the molecular modeling and MD simulations of lipoproteins and lipid membranes using VMD, a software package widely used to visualize and to build molecular models of many relevant biological molecules, and two of the most used molecular dynamics software packages such as NAMD and GROMACS, respectively. 

I have gained experience to run AA and CG MD simulations of model discoidal and spheroidal HDL thanks to the training received during my postdoctoral experience. The collaboration with professors and researchers experts in the field has also improved my knowledge of the MD technique and of the biological and biophysical properties of HDL particles, and it has also contributed to the majority of my publications.

The following links summarize some results of my publications:

All atom (AA) Molecular Dynamics (MD) simulations of model discoidal HDL particles

AA and Coarse-grained (CG) MD simulations of model spheroidal HDL particles

CG MD simulations of a model spheroidal HDL particle with a lipid composition similar to human plasma HDL