Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids von Yuan, Yongna, Mills, Matthew J. L, Popelier, Paul L. A, Jensen, Frank

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Multipolar Description of Atom–Atom Electrostatic Interaction Energies in Single/Double-Stranded DNAs von Yuan, Yongna, Ma, Yan, Huo, Dongxu, Mills, Matthew J. L, Wei, Jiaxuan, Su, Wei, Zhang, Ruisheng

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Structure of aryl O-demethylase offers molecular insight into a catalytic tyrosine-dependent mechanism von Kohler, Amanda C., Mills, Matthew J. L., Adams, Paul D., Simmons, Blake A., Sale, Kenneth L.

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Assessing Force Field Potential Energy Function Accuracy via a Multipolar Description of Atomic Electrostatic Interactions in RNA von Yuan, Yongna, Zhang, Zhuangzhuang, Mills, Matthew J. L, Hu, Rongjing, Zhang, Ruisheng

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entropic contributions in vitamin B₁₂ enzymes still reflect the electrostatic paradigm von Schopf, Patrick, Mills, Matthew J L, Warshel, Arieh

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Computer aided enzyme design and catalytic concepts von Frushicheva, Maria P, Mills, Matthew JL, Schopf, Patrick, Singh, Manoj K, Prasad, Ram B, Warshel, Arieh

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The dynamic behavior of a liquid ethanol―water mixture: a perspective from quantum chemical topology von MEJIA, Sol M, MILLS, Matthew J. L, SHAIK, Majeed S, MONDRAGON, Fanor, POPELIER, Paul L. A

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On the Challenge of Exploring the Evolutionary Trajectory from Phosphotriesterase to Arylesterase Using Computer Simulations von Bora, Ram Prasad, Mills, Matthew J. L, Frushicheva, Maria P, Warshel, Arieh

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Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM study von Yuan, Yongna, Mills, Matthew J. L., Li, Fuyang, Du, Yuhong, Wei, Jiaxuan, Su, Wei

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A general RNA force field: comprehensive analysis of energy minima of molecular fragments of RNA von Yuan, Yongna, Mills, Matthew J. L., Zhang, Zhuangzhuang, Ma, Yan, Zhao, Chunyan, Su, Wei

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Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning von Mills, Matthew J. L, Popelier, Paul L. A

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Multipolar electrostatics for proteins: Atom-atom electrostatic energies in crambin von Yuan, Yongna, Mills, Matthew J. L., Popelier, Paul L. A.

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Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na von MILLS, Matthew J. L, HAWE, Glenn I, HANDLEY, Christopher M, POPELIER, Paul L. A

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Geometry Optimization with Machine Trained Topological Atoms von Zielinski, François, Maxwell, Peter I., Fletcher, Timothy L., Davie, Stuart J., Di Pasquale, Nicodemo, Cardamone, Salvatore, Mills, Matthew J. L., Popelier, Paul L. A.

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Rhorix: An interface between quantum chemical topology and the 3D graphics program blender von Mills, Matthew J. L., Sale, Kenneth L., Simmons, Blake A., Popelier, Paul L. A.

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Reverse AFM Height Map Search: Content-Based Topography Retrieval via Self-Supervised Deep Learning von Schwarting, Marcus, JL Mills, Matthew, Lotfollahi, Mahsa, Pardakhti, Maryam, Schmidt, K. J., Rajabifar, Bahram, Melin, Bjorn, Lechuga, Hyacinth, Blaiszik, Ben, Foster, Ian

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Understanding factors controlling depolymerization and polymerization in catalytic degradation of β-ether linked model lignin compounds by versatile peroxidase von Zeng, Jijiao, Mills, Matthew JL, Simmons, Blake A, Kent, Michael S, Sale, Kenneth L

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The role of OH…O and CH…O hydrogen bonds and H…H interactions in ethanol/methanol–water heterohexamers von Mejía, Sol M., Espinal, Juan F., Mills, Matthew J. L., Mondragón, Fanor

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Multipolar electrostatics based on the Kriging machine learning method: an application to serine von Yuan, Yongna, Mills, Matthew J L, LA Popelier, Paul

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The entropic contributions in vitamin B 12 enzymes still reflect the electrostatic paradigm von Schopf, Patrick, Mills, Matthew J. L., Warshel, Arieh

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