Markus Meuwly

Orcid: 0000-0001-7930-8806

According to our database1, Markus Meuwly authored at least 20 papers between 2005 and 2024.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of five.

Timeline

Legend:

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PhD thesis 
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Links

On csauthors.net:

Bibliography

2024
Systematic improvement of empirical energy functions in the era of machine learning.
J. Comput. Chem., 2024

<i>Asparagus</i>: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces.
CoRR, 2024

Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces.
CoRR, 2024

2022
Atomistic Simulations for Reactions and Spectroscopy in the Era of Machine Learning - Quo Vadis?
CoRR, 2022

2021
Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System.
CoRR, 2021

2020
High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning.
Mach. Learn. Sci. Technol., 2020

2017
Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces.
J. Chem. Inf. Model., August, 2017

Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N.
PLoS Comput. Biol., 2017

Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.
J. Chem. Inf. Model., 2017

2016
A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations.
J. Chem. Inf. Model., 2016

2015
Quantum-chemistry based calibration of the alkali metal cation series (Li<sup>+</sup>-Cs<sup>+</sup>) for large-scale polarizable molecular mechanics/dynamics simulations.
J. Comput. Chem., 2015

2014
Toward force fields for atomistic simulations of iridium-containing complexes.
J. Comput. Chem., 2014

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.
J. Comput. Chem., 2014

2013
Deriving Static Atomic Multipoles from the Electrostatic Potential.
J. Chem. Inf. Model., 2013

2012
Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence.
J. Comput. Chem., 2012

2010
Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO.
J. Chem. Inf. Model., 2010

2008
Reactive force fields for proton transfer dynamics.
J. Comput. Chem., 2008

2006
Importance of individual side chains for the stability of a protein fold: Computational alanine scanning of the insulin monomer.
J. Comput. Chem., 2006

2005
Reactions in complex biologically relevant systems: challenges for computational approaches.
Future Gener. Comput. Syst., 2005

Efficiency Considerations in Solving Smoluchowski Equations for Rough Potentials.
Proceedings of the Computational Life Sciences, First International Symposium, 2005


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