1 citations · 1 across the 4 of their papers we have counts for
5 papers
Site-Specific Vibrational Dynamics to Probe Local and Global Protein Motions
Sena Aydin, Markus Meuwly
Vibrational spectroscopic probes can provide site-specific information on protein structure and dynamics. In this work, the possibility to relate protein motion with the vibrationa…
Design, Assessment, and Application of Machine Learning Potential Energy Surfaces
Valerii Andreichev, Sena Aydin, Kai Töpfer +2
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in…
Tripeptide-Dynamics from Empirical and Machine-Learned Energy Functions
Sena Aydin, Valerii Andreichev, Pantelis Maragkoudakis +1
Molecular dynamics simulations for tripeptides in the gas phase and in solution using empirical and machine-learned energy functions are presented. For cationic AAA a machine-learn…
Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
JingChun Wang, Meenu Upadhyay, Eric D. Boittier +7
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy…
SCN as a Local Probe of Protein Structural Dynamics
Sena Aydin, Seyedeh Maryam Salehi, Kai Töpfer +1
The dynamics of lysozyme is probed by attaching -SCN to all alanine-residues. The 1-dimensional infrared spectra exhibit frequency shifts in the position of the maximum absorption…