| Exploration, sampling, and reconstruction of free energy surfaces with Gaussian process regression L Mones, N Bernstein, G Csányi Journal of chemical theory and computation 12 (10), 5100-5110, 2016 | 88 | 2016 |
| On the divalent metal ion dependence of DNA cleavage by restriction endonucleases of the EcoRI family V Pingoud, W Wende, P Friedhoff, M Reuter, J Alves, A Jeltsch, L Mones, ... Journal of molecular biology 393 (1), 140-160, 2009 | 73 | 2009 |
| A universal preconditioner for simulating condensed phase materials D Packwood, J Kermode, L Mones, N Bernstein, J Woolley, N Gould, ... The Journal of Chemical Physics 144 (16), 2016 | 69 | 2016 |
| The adaptive buffered force QM/MM method in the CP2K and AMBER software packages L Mones, A Jones, AW Götz, T Laino, RC Walker, B Leimkuhler, G Csányi, ... Journal of computational chemistry 36 (9), 633-648, 2015 | 57 | 2015 |
| The energy gap as a universal reaction coordinate for the simulation of chemical reactions L Mones, P Kulhánek, I Simon, A Laio, M Fuxreiter The Journal of Physical Chemistry B 113 (22), 7867-7873, 2009 | 42 | 2009 |
| The role of reorganization energy in rational enzyme design M Fuxreiter, L Mones Current Opinion in Chemical Biology 21, 34-41, 2014 | 38 | 2014 |
| A machine learning based intramolecular potential for a flexible organic molecule DJ Cole, L Mones, G Csányi Faraday Discussions 224, 247-264, 2020 | 37 | 2020 |
| Leveraging power grid topology in machine learning assisted optimal power flow T Falconer, L Mones IEEE Transactions on Power Systems 38 (3), 2234-2246, 2022 | 35 | 2022 |
| Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution C Varnai, N Bernstein, L Mones, G Csanyi The Journal of Physical Chemistry B 117 (40), 12202-12211, 2013 | 34 | 2013 |
| Optimization of reorganization energy drives evolution of the designed Kemp eliminase KE07 A Lábas, E Szabo, L Mones, M Fuxreiter Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1834 (5), 908-917, 2013 | 31 | 2013 |
| Probing the two-metal ion mechanism in the restriction endonuclease BamHI L Mones, P Kulhánek, J Florián, I Simon, M Fuxreiter Biochemistry 46 (50), 14514-14523, 2007 | 30 | 2007 |
| Learning an optimally reduced formulation of opf through meta-optimization A Robson, M Jamei, C Ududec, L Mones arXiv preprint arXiv:1911.06784, 2019 | 23 | 2019 |
| A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol L Mones, L Turi The Journal of chemical physics 132 (15), 2010 | 23 | 2010 |
| Preconditioners for the geometry optimisation and saddle point search of molecular systems L Mones, C Ortner, G Csányi Scientific reports 8 (1), 13991, 2018 | 22 | 2018 |
| Empirical valence bond simulations of the chemical mechanism of ATP to cAMP conversion by anthrax edema factor L Mones, WJ Tang, J Florián Biochemistry 52 (15), 2672-2682, 2013 | 21 | 2013 |
| PMFLib–A Toolkit for Free Energy Calculations P Kulhánek, L Mones, Z Střelcová, I Simon, M Fuxreiter, J Koča | 19 | 2011 |
| Metal-binding sites at the active site of restriction endonuclease BamHI can conform to a one-ion mechanism L Mones, I Simon, M Fuxreiter Walter de Gruyter 388 (1), 73-78, 2007 | 17 | 2007 |
| Meta-optimization of optimal power flow M Jamei, L Mones, A Robson, L White, J Requeima, C Ududec ICML Workshop on Climate Change: How Can AI Help, 2019 | 13 | 2019 |
| Topologically invariant reaction coordinates for simulating multistate chemical reactions L Mones, G Csanyi The Journal of Physical Chemistry B 116 (51), 14876-14885, 2012 | 13 | 2012 |
| Quantum-classical simulation of electron localization in negatively charged methanol clusters L Mones, PJ Rossky, L Turi The Journal of chemical physics 135 (8), 2011 | 11 | 2011 |
Gabor CsanyiProfessor of Molecular Modelling, Engineering Laboratory, University of CambridgeVerified email at cam.ac.uk
