Péter Koltai

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

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain

Transition-Path Theory and Path-Finding Algorithms for the Study of Rare Events

Computer Simulation of Liquids

Quantifying the Dynamics of Protein Self-Organization Using Deep Learning Analysis of Atomic Force Microscopy Data

Alignment of Au nanorods along de novo designed protein nanofibers studied with automated image analysis

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

Nonlinear machine learning in simulations of soft and biological materials

Markov State Models: From an Art to a Science

Disentangling Rotational Dynamics and Ordering Transitions in a System of Self-Organizing Protein Nanorods via Rotationally Invariant Latent Representations

On metastability and Markov state models for non-stationary molecular dynamics

A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics

Mean Field Approximation in Conformation Dynamics

Variational Koopman models: Slow collective variables and molecular kinetics from short off-equilibrium simulations