Dr Abil Aliev
Principal Research Fellow
Dept of Chemistry
Faculty of Maths & Physical Sciences
- Joined UCL
- 1st Sep 1995
Full 3D structure determinations in the solution state.
We have developed a technique for full 3D structure determinations in solutions using NMR, molecular dynamics (MD) simulations and quantum mechanical (QM) calculations (NMR-MD-QM). In our 2012 paper in J. Phys. Chem. A
, we showed that the preferred geometry of an isolated molecule is modified by intermolecular interactions in the solid state, i.e. the part of the molecule in the vicinity of the polar group exhibiting intermolecular noncovalent interactions changes its geometry. We showed that compared to the solid-state molecular structures, the predicted geometries for isolated single molecules in solution or gas phases by computational techniques agree better with the measured NMR parameters in solution.Our work in this field enabled us to make significant advances in structural determinations. For example, the correct structure of tagetitoxin was established. It turned out that synthetic chemists were seeking to synthesise the wrong tagetitoxin structure for >20 years, as the structure published in the 1980s was wrong.
Force-field optimisations for motional timescale predictions using biomolecular MD simulations. Our initial studies (Chem. Commun., 2010) using NMR-MD-QM approach revealed inconsistencies in MD simulation results on using different force fields. We undertook a detailed benchmark study to identify the most reliable force field for (J Phys Chem B, 2010). However, the motional timescale predictions were still poor and we developed a new approach for force field optimisation using NMR data. This work published in Proteins in 2014 was assessed as “a substantial contribution to the field” by one of the referees.
Solid-state natural-abundance 2H NMR. The 1st attempt to acquire natural-abundance 2H NMR spectra of solids was undertaken by us in 1992 and was successfully employed for monitoring the change in molecular dynamics on solid-solid phase transition. We then extended the technique to high-resolution 2H NMR using magic-angle spinning (MAS) and proton decoupling, as well as cross-polarisation (CP). As the chemical shifts of 2H and 1H are the same, the method developed by us allowed to acquire high-resolution spectra with narrow lines from which 1H chemical shifts can be measured. The availability of MAS cryoprobes expands the range of applications for this technique.
Concise NMR approach for dynamics studies solids. Molecular dynamics studies in solids can be carried out selectively using dipolar-dephasing experiments based on routine 13C CPMAS measurements. In particular, fast reorientations of the 1H-13C bonds lead to the increase of the time constant for each carbon site, thus providing selectivity within a complex solid material. Using this method, it was possible to distinguish subtle differences in dynamics of different carbon sites in polymorphs and in L- and DL-forms of amino acids. The method allows us to gain insight into the role of mainly intermolecular noncovalent interactions in solids through their influence on the molecular dynamics.
Intramolecular noncovalent interactions of pi systems. Over the last 5 years, the major part of my research was focused on NMR and computational studies of weak noncovalent interactions of pi systems and quantifying their strength using specially designed molecular balances in collaboration with Prof Motherwell. In addition to earlier work (2005-07), this research led to 3 papers in Angewandte Chemie in 2015-18 followed by an invited review published in Chem. Eur. J. in 2019.
My education-related engagements mainly comprise:
(i) training of final-year undergraduate students, PhD students and staff in NMR spectroscopy and subsequent supervision of their work in the NMR lab;
(ii) addressing the NMR needs of undergraduate teaching labs, including mentoring the work of teaching labs staff and students in the NMR lab.
I prepared, delivered and examined lecture course “NMR spectroscopy” (C28/CPG17, 10 lectures, 1 course work) in UCL Chemistry for third-year undergraduate students and MPhil/PhD students in 1995/96 and 1996/97. Lecture notes are available at https://www.ucl.ac.uk/nmr/NMR_lecture_notes).
- People's Friendship University, Moscow
- Doctorate, Doctor of Philosophy | 1988
- People's Friendship University, Moscow
- Other higher degree, Master of Science | 1985
September 1977 – June 1979; Specialised Chemistry and Biology School in Baku, Azerbaijan.
September 1979 – June 1985; MSc in Chemistry and Russian-English Translator; People’s Friendship University in Moscow.
November 1985 – June 1988; PhD in Chemistry; Institute of Chemical Physics USSR Academy of Sciences and in People’s Friendship University in Moscow.
August 1988 – February 1992, then October 1993 – November 1993, Senior Research Fellow in solution NMR spectroscopy, Institute of Chemical Physics, Moscow.
March 1992 – September 1993, Royal Society Postdoctoral Research Fellow in solid-state NMR spectroscopy, Department of Chemistry, St. Andrews University.
December 1993 – August 1995, EPSRC Research Fellow, Department of Chemistry, University College London.
September 1995 – August 2002, Manager of the ULIRS solid-state NMR facility, Department of Chemistry, University College London.
September 1998 – January 2006, Research Fellow and Manager of the NMR laboratory in Department of Chemistry, University College London.
January 2006 – Present, Senior Research Fellow and Manager of the NMR laboratory in Department of Chemistry, University College London.