2020
|
| 1. | D. Koner; S. M. Salehi; P. Mondal; M. Meuwly Non-Conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics Journal Article In: J. Chem. Phys., vol. 153, pp. 010901, 2020. @article{MM.koner.jcp:2020,
title = {Non-Conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics},
author = {D. Koner and S. M. Salehi and P. Mondal and M. Meuwly},
year = {2020},
date = {2020-01-01},
journal = {J. Chem. Phys.},
volume = {153},
pages = {010901},
keywords = {Force fields, Molecular Simulation, Multipoles, Spectroscopy},
pubstate = {published},
tppubtype = {article}
}
|
| 2. | O. T. Unke; D. Koner; S. Patra; S. Käser; M. Meuwly High-Dimensional Potential Energy Surfaces for Molecular Simulations Journal Article In: Mach. Learn. Sci. Tech., vol. 1, pp. 013001, 2020. @article{MM.unke.mlst:2020,
title = {High-Dimensional Potential Energy Surfaces for Molecular Simulations},
author = {O. T. Unke and D. Koner and S. Patra and S. Käser and M. Meuwly},
year = {2020},
date = {2020-01-01},
journal = {Mach. Learn. Sci. Tech.},
volume = {1},
pages = {013001},
keywords = {machine learning, Molecular Simulation, Molecular Simulations, potential energy surfaces},
pubstate = {published},
tppubtype = {article}
}
|
| 3. | M. Devereux; M. Pezzella; S. Raghunathan; M. Meuwly Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges Journal Article In: J. Chem. Theo. Comput., 2020. @article{MM.devereux.jctc:2020,
title = {Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges},
author = {M. Devereux and M. Pezzella and S. Raghunathan and M. Meuwly},
year = {2020},
date = {2020-01-01},
journal = {J. Chem. Theo. Comput.},
keywords = {Distributed Charge Model, Molecular Simulation, Multipoles},
pubstate = {published},
tppubtype = {article}
}
|
2019
|
| 4. | K. El Hage; F. Hedin; P. K. Gupta; M. Meuwly; M. Karplus
Response to Comment on “Valid Molecular Dynamics Simulations of Human Hemoglobin Require a Surprisingly Large Box Size” Journal Article In: eLife, vol. 8, pp. e45318, 2019. @article{MM.elhage.e:2019,
title = {Response to Comment on “Valid Molecular Dynamics Simulations of Human Hemoglobin Require a Surprisingly Large Box Size”},
author = {K. El Hage and F. Hedin and P. K. Gupta and M. Meuwly and M. Karplus
},
year = {2019},
date = {2019-01-01},
journal = {eLife},
volume = {8},
pages = {e45318},
keywords = {Hemoglobin, Molecular Simulation},
pubstate = {published},
tppubtype = {article}
}
|
2014
|
| 5. | M. Devereux; S. Raghunathan; D. G. Fedorov; M. Meuwly A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulation Journal Article In: J. Chem. Theo. Comput., vol. 10, pp. 4229-4241, 2014. @article{MM.devereux.jctc:2014,
title = {A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulation},
author = {M. Devereux and S. Raghunathan and D. G. Fedorov and M. Meuwly},
year = {2014},
date = {2014-01-01},
journal = {J. Chem. Theo. Comput.},
volume = {10},
pages = {4229-4241},
keywords = {Distributed Charge Model, Molecular Dynamics, Molecular Simulation, Multipolar Model},
pubstate = {published},
tppubtype = {article}
}
|
2012
|
| 6. | M. W. Lee; M. Meuwly Molecular Dynamics Simulation of Nitric Oxide in Myoglobin Journal Article In: J. Phys. Chem. B, vol. 116, pp. 4154, 2012. @article{MM.lee.jpcb:2012,
title = {Molecular Dynamics Simulation of Nitric Oxide in Myoglobin},
author = {M. W. Lee and M. Meuwly},
year = {2012},
date = {2012-01-01},
journal = {J. Phys. Chem. B},
volume = {116},
pages = {4154},
keywords = {Molecular Dynamics, Molecular Simulation, Myoglobin, Nitric Oxide},
pubstate = {published},
tppubtype = {article}
}
|
