News

BRSG Founder’s Prize

I am humbled to receive this year’s Institute of Physics BRSG Founder’s Prize for the presentation of my methodology, coupling MD and ssNMR, to rationalise dynamics in solids.

The prize is in memory of the late Professor E R Andrew, founder of British Radiofrequency Spectroscopy Group. Prof Andrew was a pioneer of magic angle spinning and other methods in magnetic resonance.

screenshot-2018-11-13-at-15-24-17-e1542122712654.png

Researchers of the Origins of Life

This week I had a fantastic opportunity to participate in the Interdisciplinary Origin of Life meeting organised by Institute of Molecular Evolution and hosted in the beautiful Schloß Mickeln, Düsseldorf.

f34e1330-6636-4cc7-8f27-85ae4453e6c3
A love story of two lonely amino acids floating in a primordial pond, and how they hooked up on a mineral dance floor. This possibly is a true story of Life or maybe not, but it surely will make us wonder.

The meeting brought together researches from disciplines as diverse as geochemistry, bioinformatics, astrophysics and philosophy, all sharing the passion for the study of Origin of Life.

Throughout the meeting, we held roundtable discussions to debate our ideas and views, discuss the unknowns in the field, and talk about the future direction of this research.

I was honoured to chair “From Geochemistry to Biochemistry – a Tough Transition” roundtable, full of passionate and engaging discussions on the emergence of very first molecules and the formation of very first polymeric systems starting life as we know it today.

I am confident that this Interdisciplinary Origin of Life meeting will generate new ideas and lead to many fruitful collaborations in future!

IMG_7172
Chair’s view onto roundtable discussion.

 

 

PhD position in solid-state NMR + MD

NMR-MDA 39-month PhD, under the supervision of Dr Paul Hodgkinson, funded by Leverhulme Trust, is available immediately in Durham University. The project aims to understand disorder in molecular organic solids using solid-state NMR, coupled with cutting-edge computational methods developed in the research group.

For more information see “Making Sense of Disorder in Molecular Organic Solids” www.findaphd.com

Or get in touch with myself or Dr Paul Hodgkinson paul.hodgkinson@durham.ac.uk

Invited talk at “Advances in Experimental and Simulation Methods for NMR and EPR”

screen-shot-2018-06-26-at-14-22-19-e1530019405791.png

It was honoured to be invited to the Annual BRSG meeting: Advances in experimental and simulation methods for NMR and EPR and to deliver a talk about my very recent work linking solid-state NMR and molecular dynamics simulations.

The annual meeting was dedicated to celebrating 50 years in NMR of Prof. Jim Emsley and Prof. Geoffrey Luckhurst. It was a pleasure to meet Jim and Geoffrey and to hear about their adventures in the work of magnetic resonance.

What do origins of life, oil extraction, and high surface materials have in common?

IMG_2628In a presentation, entitled “Computational Chemistry as a Time-Traveller’s Tool”, Valentina discusses how her molecular modeling techniques allow studying phenomena that occurred millions of years ago, that lead to the transition from geo- to biochemistry. She then demonstrates how the same methods, used to address fundamental questions, can also be applied to today’s problems of industrial interest, such as enhanced oil recovery and synthesis of high surface materials. All these processes are driven by interactions between organic molecules and layered materials under conditions difficult to reproduce through experiment alone.

 

 

 

Palatinate challenge

Screen Shot 2018-05-08 at 11.10.34.pngPalatinate (noun; British; origin mid-19th century) – a light purple or lavender colour, as used in certain ceremonial robes of the University and City of Durham, and later also in sporting outfits (Oxford English Dictionary)

RGB: 126, 49, 123
Hex: 7E317B

Please note, as of February 2019, Durham University has undergone rebranding, leading to a change of the palatinate colour for a darker purple (RGB: 104, 36, 109, Hex: 68246D). We do not identify this colour as palatinate.

Durham University Computational Chemistry Community has started a Palatinate Challenge – “Scientific articles to feature palatinate both as colour and a word”. 

Recent articles to satisfy the Challenge:

  1. Benoît Mignolet and Basile F. E. Curchod. “A Walk Through the Approximations of Ab Initio Multiple Spawning”, The Journal of Chemical Physics (2018).
  2. Matteo T Degiacomi, “On the Effect of Sphere-Overlap on Super Coarse-Grained Models of Protein Assemblies”, Journal of The American Society for Mass Spectrometry (2018).
  3. Kanittika Ruengkajorn, Valentina Erastova, Jean-Charles Buffet, H. Chris Greenwell, and Dermot O’Hare. “Aqueous immiscible layered double hydroxides: synthesis, characterisation and molecular dynamics simulation”, Chemical Communications (2018).
  4. B. F. E. Curchod, F. Agostini and I. Tavernelli, CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects”The European Physical Journal B (2018).
  5. F. Agostini and B. F. E. Curchod, When the Exact Factorization Meets Conical Intersections…”, The European Physical Journal B (2018).
  6. F. Agostini, E. K. U. Gross and B. F. E. Curchod, “Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction”Computational and Theoretical Chemistry (2019).
  7. Sandra Gómez,  Lea M. Ibele and Leticia González, “The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene”, PCCP (2019).
  8. Benoit Mignolet and Basile F. E. Curchod, “Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping, J Phys Chem A (2019).
  9. F. Agostini and B. F. E. Curchod, “Different flavors of nonadiabatic molecular dynamics”, Comput Mol Sci (2019).
  10. Matteo T Degiacomi, “Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space“, Structure (2019).
  11. Lucas S.P. Rudden and Matteo T. Degiacomi, Protein docking using a single representation for protein surface, electrostatics and local dynamics, JCTC (2019).