| 1. | L. I. Vázquez-Salazar; E. D. Boittier; O. T. Unke; M. Meuwly Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Predictions of Tautomerization Energies Journal Article In: J. Chem. Theo. Comput., vol. 17, pp. 3687, 2021. @article{MM.vazquezsalazar.jctc:2021,
title = {Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Predictions of Tautomerization Energies},
author = {L. I. Vázquez-Salazar and E. D. Boittier and O. T. Unke and M. Meuwly},
url = {arXiv:2104.06099},
year = {2021},
date = {2021-05-31},
urldate = {2021-05-31},
journal = {J. Chem. Theo. Comput.},
volume = {17},
pages = {3687},
keywords = {machine learning, Quantum Chemistry, Tautomerization Energies},
pubstate = {published},
tppubtype = {article}
}
|
| 2. | M. A. Weiss; N. F. Phillips; F. Ismail-Beigi; V. Pandyarajan; Y. Yang; Y-S Chen; N.Wickramasinghe; B. Smith; J. G. Menting; M. C. Lawrence; K. El Hage; M. Meuwly Non-Standard Protein Engineering at the Boundary of Molecular Mechanics and Quantum Chemistry: Halogen-Based Design of Insulin Analogs Journal Article In: Biophys. J., vol. 112, pp. 53A, 2017. @article{MM.weiss.bj:2017,
title = {Non-Standard Protein Engineering at the Boundary of Molecular Mechanics and Quantum Chemistry: Halogen-Based Design of Insulin Analogs},
author = {M. A. Weiss and N. F. Phillips and F. Ismail-Beigi and V. Pandyarajan and Y. Yang and Y-S Chen and N.Wickramasinghe and B. Smith and J. G. Menting and M. C. Lawrence and K. El Hage and M. Meuwly},
year = {2017},
date = {2017-01-01},
journal = {Biophys. J.},
volume = {112},
pages = {53A},
keywords = {Halogenation, Halogens, Insulin, Molecular Dynamics, Protein Engineering, Quantum Chemistry},
pubstate = {published},
tppubtype = {article}
}
|
| 3. | T. Dudev; M. Devereux; M. Meuwly; C. Lim; J.-P. Piquemal; N. Gresh Quantum-Chemistry Based Calibration of the Alkali Metal Cation Series (Li(+) to Cs(+)) for Large-Scale Polarizable Molecular Mechanics/Dynamics Simulations Journal Article In: J. Comp. Chem., vol. 36, pp. 285-302, 2015. @article{MM.dudev.jcc:2015,
title = {Quantum-Chemistry Based Calibration of the Alkali Metal Cation Series (Li(+) to Cs(+)) for Large-Scale Polarizable Molecular Mechanics/Dynamics Simulations},
author = {T. Dudev and M. Devereux and M. Meuwly and C. Lim and J.-P. Piquemal and N. Gresh},
year = {2015},
date = {2015-01-01},
journal = {J. Comp. Chem.},
volume = {36},
pages = {285-302},
keywords = {Alkali Metal Cation, Molecular Dynamics, Molecular Mechanics, Quantum Chemistry},
pubstate = {published},
tppubtype = {article}
}
|
