| Computer aided enzyme design and catalytic concepts MP Frushicheva, MJL Mills, P Schopf, MK Singh, RB Prasad, A Warshel Current opinion in chemical biology 21, 56-62, 2014 | 94 | 2014 |
| Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine MJL Mills, PLA Popelier Theoretical Chemistry Accounts 131, 1-16, 2012 | 79 | 2012 |
| Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging MJL Mills, PLA Popelier Computational and Theoretical Chemistry 975 (1-3), 42-51, 2011 | 75 | 2011 |
| Comprehensive analysis of energy minima of the 20 natural amino acids Y Yuan, MJL Mills, PLA Popelier, F Jensen The Journal of Physical Chemistry A 118 (36), 7876-7891, 2014 | 58 | 2014 |
| The entropic contributions in vitamin B12 enzymes still reflect the electrostatic paradigm P Schopf, MJL Mills, A Warshel Proceedings of the National Academy of Sciences 112 (14), 4328-4333, 2015 | 34 | 2015 |
| Structure of aryl O-demethylase offers molecular insight into a catalytic tyrosine-dependent mechanism AC Kohler, MJL Mills, PD Adams, BA Simmons, KL Sale Proceedings of the National Academy of Sciences 114 (16), E3205-E3214, 2017 | 32 | 2017 |
| Understanding factors controlling depolymerization and polymerization in catalytic degradation of β-ether linked model lignin compounds by versatile peroxidase J Zeng, MJL Mills, BA Simmons, MS Kent, KL Sale Green Chemistry 19 (9), 2145-2154, 2017 | 32 | 2017 |
| Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning MJL Mills, PLA Popelier Journal of chemical theory and computation 10 (9), 3840-3856, 2014 | 31 | 2014 |
| Multipolar electrostatics for proteins: Atom–atom electrostatic energies in crambin Y Yuan, MJL Mills, PLA Popelier Journal of computational chemistry 35 (5), 343-359, 2014 | 31 | 2014 |
| The dynamic behavior of a liquid ethanol–water mixture: a perspective from quantum chemical topology SM Mejía, MJL Mills, MS Shaik, F Mondragon, PLA Popelier Physical Chemistry Chemical Physics 13 (17), 7821-7833, 2011 | 29 | 2011 |
| Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+ MJL Mills, GI Hawe, CM Handley, PLA Popelier Physical Chemistry Chemical Physics 15 (41), 18249-18261, 2013 | 26 | 2013 |
| Geometry optimization with machine trained topological atoms F Zielinski, PI Maxwell, TL Fletcher, SJ Davie, N Di Pasquale, ... Scientific reports 7 (1), 12817, 2017 | 21 | 2017 |
| On the challenge of exploring the evolutionary trajectory from phosphotriesterase to arylesterase using computer simulations RP Bora, MJL Mills, MP Frushicheva, A Warshel The Journal of Physical Chemistry B 119 (8), 3434-3445, 2015 | 18 | 2015 |
| Multipolar electrostatics based on the Kriging machine learning method: an application to serine Y Yuan, MJL Mills, P LA Popelier Journal of molecular modeling 20 (4), 2172, 2014 | 15 | 2014 |
| Rhorix: An interface between quantum chemical topology and the 3D graphics program blender MJL Mills, KL Sale, BA Simmons, PLA Popelier Journal of Computational Chemistry 38 (29), 2538-2552, 2017 | 7 | 2017 |
| The role of OH… O and CH… O hydrogen bonds and H… H interactions in ethanol/methanol–water heterohexamers SM Mejía, JF Espinal, MJL Mills, F Mondragón Journal of molecular modeling 22, 1-10, 2016 | 6 | 2016 |
| Halogen bonds and other noncovalent interactions in the crystal structures of trans-1, 2-diiodo alkenes: an ab initio and QTAIM study Y Yuan, MJL Mills, F Li, Y Du, J Wei, W Su Journal of Molecular Modeling 26, 1-11, 2020 | 5 | 2020 |
| Assessing Force Field Potential Energy Function Accuracy via a Multipolar Description of Atomic Electrostatic Interactions in RNA Y Yuan, Z Zhang, MJL Mills, R Hu, R Zhang Journal of chemical information and modeling 58 (11), 2239-2254, 2018 | 5 | 2018 |
| Understanding the azeotropic diethyl carbonate–water mixture by structural and energetic characterization of DEC(H2O) n heteroclusters JD Ripoll, SM Mejía, MJL Mills, AL Villa Journal of molecular modeling 21, 1-13, 2015 | 3 | 2015 |
| A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA Y Yuan, MJL Mills, Z Zhang, Y Ma, C Zhao, W Su Journal of Molecular Modeling 27, 1-17, 2021 | 1 | 2021 |
