Publications by authors named "Letif Mones"

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A machine learning based intramolecular potential for a flexible organic molecule.
Daniel J Cole, Letif Mones, Gábor Csányi

Faraday Discuss· December 2020

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Ab initio molecular dynamics study of solvated electrons in methanol clusters.
Letif Mones, Gábor Pohl, László Turi

Phys Chem Chem Phys· November 2018

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Preconditioners for the geometry optimisation and saddle point search of molecular systems.
Letif Mones, Christoph Ortner, Gábor Csányi

Sci Rep· September 2018

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Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression.
Letif Mones, Noam Bernstein, Gábor Csányi

J Chem Theory Comput· October 2016

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Excess electrons in methanol clusters: Beyond the one-electron picture.
Gábor Pohl, Letif Mones, László Turi

J Chem Phys· October 2016

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A universal preconditioner for simulating condensed phase materials.
David Packwood, James Kermode, Letif Mones, Noam Bernstein, John Woolley

J Chem Phys· April 2016

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The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
Letif Mones, Andrew Jones, Andreas W Götz, Teodoro Laino, Ross C Walker

J Comput Chem· April 2015

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The role of reorganization energy in rational enzyme design.
Monika Fuxreiter, Letif Mones

Curr Opin Chem Biol· August 2014

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Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution.
Csilla Várnai, Noam Bernstein, Letif Mones, Gábor Csányi

J Phys Chem B· October 2013

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Empirical valence bond simulations of the chemical mechanism of ATP to cAMP conversion by anthrax edema factor.
Letif Mones, Wei-Jen Tang, Jan Florián

Biochemistry· April 2013

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Topologically invariant reaction coordinates for simulating multistate chemical reactions.
Letif Mones, Gábor Csányi

J Phys Chem B· December 2012

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Quantum-classical simulation of electron localization in negatively charged methanol clusters.
Letif Mones, Peter J Rossky, László Turi

J Chem Phys· August 2011

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Analysis of localization sites for an excess electron in neutral methanol clusters using approximate pseudopotential quantum-mechanical calculations.
Letif Mones, Peter J Rossky, László Turi

J Chem Phys· October 2010

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A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol.
Letif Mones, László Turi

J Chem Phys· April 2010

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On the divalent metal ion dependence of DNA cleavage by restriction endonucleases of the EcoRI family.
Vera Pingoud, Wolfgang Wende, Peter Friedhoff, Monika Reuter, Jürgen Alves, Letif Mones

J Mol Biol· October 2009

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The energy gap as a universal reaction coordinate for the simulation of chemical reactions.
Letif Mones, Petr Kulhánek, István Simon, Alessandro Laio, Monika Fuxreiter

J Phys Chem B· June 2009

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Probing the two-metal ion mechanism in the restriction endonuclease BamHI.
Letif Mones, Petr Kulhánek, Jan Florián, István Simon, Monika Fuxreiter

Biochemistry· December 2007

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Metal-binding sites at the active site of restriction endonuclease BamHI can conform to a one-ion mechanism.
Letif Mones, István Simon, Monika Fuxreiter

Biol Chem· January 2007

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