158 citations · 434 across the 13 of their papers we have counts for
14 papers
LiveCoMS Roundtable: Discussing Markov state models after two decades of development v1.0
Daniel M. Zuckerman, Gregory R. Bowman, Amedeo Caflisch +14
Markov state models (MSMs) play a central role in the analysis of molecular dynamics (MD) simulations for biomolecules, and MSM methodologies have been under continual development…
Uncovering low-frequency vibrations in surface-enhanced Raman of organic molecules
Alexandra Boehmke, Roberto A Boto, Eoin Elliot +7
Accessing the terahertz (THz) spectral domain through surface-enhanced Raman spectroscopy (SERS) is challenging and opens up the study of low-frequency molecular and electronic exc…
Kinetics-Optimized Enhanced Sampling Using Mean First Passage Times
Tiejun Wei, Balint Dudas, Edina Rosta
Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into…
Large Scale Training of Graph Neural Networks for Optimal Markov-Chain Partitioning Using the Kemeny Constant
Sam Alexander Martino, João Morado, Chenghao Li +2
Traditional clustering algorithms often struggle to capture the complex relationships within graphs and generalise to arbitrary clustering criteria. The emergence of graph neural n…
Cooperative O-H and C-HO Hydrogen Bonding in Benzene-Methanol Solution: Strong Structures from Weak Interactions
Camilla Di Mino, Andrew G. Seel, Adam J. Clancy +5
Weak hydrogen bonds, such as O-H and C-HO, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular reco…
Molecular Vibration Explorer: an online database and toolbox for surface-enhanced frequency conversion, infrared and Raman spectroscopy
Zsuzsanna Koczor-Benda, Philippe Roelli, Christophe Galland +1
We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial light-vibration coupling strengths…