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Letif Mones
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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
642016
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
602009
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
522015
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
392009
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), 164109, 2016
382016
The role of reorganization energy in rational enzyme design
M Fuxreiter, L Mones
Current Opinion in Chemical Biology 21, 34-41, 2014
312014
Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution
C Varnai, N Bernstein, L Mones, G Csányi
The Journal of Physical Chemistry B 117 (40), 12202-12211, 2013
312013
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
262013
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
262007
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), 154507, 2010
232010
A machine learning based intramolecular potential for a flexible organic molecule
DJ Cole, L Mones, G Csányi
Faraday Discussions 224, 247-264, 2020
182020
PMFLib–A Toolkit for Free Energy Calculations
P Kulhánek, L Mones, Z Střelcová, I Simon, M Fuxreiter, J Koča
172011
Preconditioners for the geometry optimisation and saddle point search of molecular systems
L Mones, C Ortner, G Csányi
Scientific reports 8 (1), 1-11, 2018
162018
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
162013
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
162007
Meta-optimization of optimal power flow
M Jamei, L Mones, A Robson, L White, J Requeima, C Ududec
ICML Workshop, Climate Change: How Can AI Help, 2019
112019
Topologically invariant reaction coordinates for simulating multistate chemical reactions
L Mones, G Csanyi
The Journal of Physical Chemistry B 116 (51), 14876-14885, 2012
112012
Quantum-classical simulation of electron localization in negatively charged methanol clusters
L Mones, PJ Rossky, L Turi
The Journal of chemical physics 135 (8), 084501, 2011
112011
Analysis of localization sites for an excess electron in neutral methanol clusters using approximate pseudopotential quantum-mechanical calculations
L Mones, PJ Rossky, L Turi
The Journal of chemical physics 133 (14), 144510, 2010
112010
Learning an optimally reduced formulation of opf through meta-optimization
A Robson, M Jamei, C Ududec, L Mones
arXiv preprint arXiv:1911.06784, 2019
82019
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Articles 1–20