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List of works by Christoph Wehmeyer

A Coupled Molecular Dynamics/Kinetic Monte Carlo Approach for Protonation Dynamics in Extended Systems

scientific article published in October 2014

Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations

scientific article published on 7 April 2011

Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations.

scientific article published on 9 March 2018

Foraging on the potential energy surface: a swarm intelligence-based optimizer for molecular geometry

scientific article published in November 2012

MHC class II complexes sample intermediate states along the peptide exchange pathway.

scientific article

Multiensemble Markov models of molecular thermodynamics and kinetics.

scientific article published on 25 May 2016

Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations

scientific article

PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models.

scientific article published on 14 October 2015

Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups ⬇️

scientific article published on December 7, 2011

The structure and IR signatures of the arginine-glutamate salt bridge. Insights from the classical MD simulations.

scientific article published on June 2015

Time-lagged autoencoders: Deep learning of slow collective variables for molecular kinetics

scientific article published on 01 June 2018

Water-Free Proton Conduction in Hexakis(p-Phosphonatophenyl)benzene Nanochannels

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