Markus Meuwly

According to our database, Markus Meuwly authored at least 21 papers between 2005 and 2025.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2025

Asparagus: A toolkit for autonomous, user-guided construction of machine-learned potential energy surfaces.

Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly

Comput. Phys. Commun., 2025

2024

Systematic improvement of empirical energy functions in the era of machine learning.

Mike Devereux, Eric D. Boittier, Markus Meuwly

J. Comput. Chem., 2024

<i>Asparagus</i>: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces.

Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly

CoRR, 2024

Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces.

Luis Itza Vazquez-Salazar, Silvan Käser, Markus Meuwly

CoRR, 2024

2022

Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning - Quo Vadis?

Markus Meuwly

CoRR, 2022

2021

Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System.

Julian Arnold, Juan Carlos San Vicente Veliz, Debasish Koner, Narendra Singh, Raymond J. Bemish, Markus Meuwly

CoRR, 2021

2020

High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning.

Oliver T. Unke, Debasish Koner, Sarbani Patra, Silvan Käser, Markus Meuwly

Mach. Learn. Sci. Technol., 2020

2017

Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces.

Oliver T. Unke, Markus Meuwly

J. Chem. Inf. Model., August, 2017

Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N.

Polydefkis Diamantis, Oliver T. Unke, Markus Meuwly

PLoS Comput. Biol., 2017

Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

Florent Hédin, Krystel El Hage, Markus Meuwly

J. Chem. Inf. Model., 2017

2016

A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.

Florent Hédin, Krystel El Hage, Markus Meuwly

J. Chem. Inf. Model., 2016

2015

Quantum-chemistry based calibration of the alkali metal cation series (Li⁺-Cs⁺) for large-scale polarizable molecular mechanics/dynamics simulations.

Todor Dudev, Mike Devereux, Markus Meuwly, Carmay Lim, Jean-Philip Piquemal, Nohad Gresh

J. Comput. Chem., 2015

2014

Toward force fields for atomistic simulations of iridium-containing complexes.

Franziska D. Hofmann, Michael Devereux, Andreas Pfaltz, Markus Meuwly

J. Comput. Chem., 2014

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.

Michael Devereux, Nohad Gresh, Jean-Philip Piquemal, Markus Meuwly

J. Comput. Chem., 2014

2013

Deriving Static Atomic Multipoles from the Electrostatic Potential.

Christian Kramer, Tristan Bereau, Alexander Spinn, Klaus R. Liedl, Peter Gedeck, Markus Meuwly

J. Chem. Inf. Model., 2013

2012

Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence.

Christian Kramer, Peter Gedeck, Markus Meuwly

J. Comput. Chem., 2012

2010

Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO.

Michael Devereux, Markus Meuwly

J. Chem. Inf. Model., 2010

2008

Reactive force fields for proton transfer dynamics.

Sven Lammers, Stephan Lutz, Markus Meuwly

J. Comput. Chem., 2008

2006

Importance of individual side chains for the stability of a protein fold: Computational alanine scanning of the insulin monomer.

Vincent Zoete, Markus Meuwly

J. Comput. Chem., 2006

2005

Reactions in complex biologically relevant systems: challenges for computational approaches.

Markus Meuwly

Future Gener. Comput. Syst., 2005

Efficiency Considerations in Solving Smoluchowski Equations for Rough Potentials.

Polina V. Banushkina, Olaf Schenk, Markus Meuwly

Proceedings of the Computational Life Sciences, First International Symposium, 2005