Markus Meuwly

Publication Activity (10 Years)

Years Active: 2005-2024
Publications (10 Years): 11

Top Topics

Energy Minimization

Machine Learning

Detecting Outliers

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Mach. Learn. Sci. Technol.

Publications

Mike Devereux, Eric D. Boittier, Markus Meuwly
Systematic improvement of empirical energy functions in the era of machine learning. J. Comput. Chem. 45 (22, August) (2024)
Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly
: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces. CoRR (2024)
Luis Itza Vazquez-Salazar, Silvan Käser, Markus Meuwly
Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces. CoRR (2024)
Markus Meuwly
Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning - Quo Vadis? CoRR (2022)
Julian Arnold, Juan Carlos San Vicente Veliz, Debasish Koner, Narendra Singh, Raymond J. Bemish, Markus Meuwly
Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System. CoRR (2021)
Oliver T. Unke, Debasish Koner, Sarbani Patra, Silvan Käser, Markus Meuwly
High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning. Mach. Learn. Sci. Technol. 1 (1) (2020)
Oliver T. Unke, Markus Meuwly
Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces. J. Chem. Inf. Model. 57 (8) (2017)
Polydefkis Diamantis, Oliver T. Unke, Markus Meuwly
Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N. PLoS Comput. Biol. 13 (3) (2017)
Florent Hédin, Krystel El Hage, Markus Meuwly
Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. J. Chem. Inf. Model. 57 (1) (2017)
Florent Hédin, Krystel El Hage, Markus Meuwly
A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. J. Chem. Inf. Model. 56 (8) (2016)
Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh
) for large-scale polarizable molecular mechanics/dynamics simulations. J. Comput. Chem. 36 (5) (2015)
Michael Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field. J. Comput. Chem. 35 (21) (2014)
Franziska D. Hofmann, Michael Devereux, Andreas Pfaltz, Markus Meuwly
Toward force fields for atomistic simulations of iridium-containing complexes. J. Comput. Chem. 35 (1) (2014)
Christian Kramer, Tristan Bereau, Alexander Spinn, Klaus R. Liedl, Peter Gedeck, Markus Meuwly
Deriving Static Atomic Multipoles from the Electrostatic Potential. J. Chem. Inf. Model. 53 (12) (2013)
Christian Kramer, Peter Gedeck, Markus Meuwly
Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence. J. Comput. Chem. 33 (20) (2012)
Michael Devereux, Markus Meuwly
Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO. J. Chem. Inf. Model. 50 (3) (2010)
Sven Lammers, Stephan Lutz, Markus Meuwly
Reactive force fields for proton transfer dynamics. J. Comput. Chem. 29 (7) (2008)
Vincent Zoete, Markus Meuwly
Importance of individual side chains for the stability of a protein fold: Computational alanine scanning of the insulin monomer. J. Comput. Chem. 27 (15) (2006)
Markus Meuwly
Reactions in complex biologically relevant systems: challenges for computational approaches. Future Gener. Comput. Syst. 21 (8) (2005)
Polina V. Banushkina, Olaf Schenk, Markus Meuwly
Efficiency Considerations in Solving Smoluchowski Equations for Rough Potentials. CompLife (2005)