So excited to be talking and chairing discussions at the upcoming Interdisciplinary Origin of Life Meeting organised by Institute of Molecular Evolution, Heinrich Heine Universität, Düsseldorf.
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Workshop on Polymers in GeoTechnical and GeoEnvironmental Engineering
Very excited to be speaking this October at a Workshop in Ruhr-Universität Bochum
Workshop timetable and details via www.ruhr-uni-bochum.de
Invited talk at “Advances in Experimental and Simulation Methods for NMR and EPR”
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?
In 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
Palatinate (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:
- Benoît Mignolet and Basile F. E. Curchod. “A Walk Through the Approximations of Ab Initio Multiple Spawning”, The Journal of Chemical Physics (2018).
- 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).
- 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).
- 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).
- F. Agostini and B. F. E. Curchod, “When the Exact Factorization Meets Conical Intersections…”, The European Physical Journal B (2018).
- 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).
- 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).
- 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).
- F. Agostini and B. F. E. Curchod, “Different flavors of nonadiabatic molecular dynamics”, Comput Mol Sci (2019).
- Matteo T Degiacomi, “Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space“, Structure (2019).
- Lucas S.P. Rudden and Matteo T. Degiacomi, “Protein docking using a single representation for protein surface, electrostatics and local dynamics“, JCTC (2019).
ChemComm Cover
Our article, in collaboration with a group of Dermot O’Hare in Oxford and funded by SCG, Thailand appears on the cover of Chemical Communications
Our article is Referee recommended, making it to the HOT ChemComm article list:
Article in ChemComm
Our recent article in collaboration with O’Hare group in Oxford and sponsored by SCG on Aqueous Immiscible Layered Double Hydroxide appears in ChemComm
Find the full article at pubs.rsc.org
Research Featured on RT
Our work on Prebiotic Protein Formation has been featured in by RT.com
Full article is available at Nature.com
Paper on EOR published
Our work in collaboration with China University of Petroleum has been published in Energy & Fuels
See publication here
Article on Origins of First Peptides published in Nature Comms
Our article on Origins of Life has been published by Nature Communications and be downloaded from nature.com
