Memory unlocks the future of biomolecular dynamics: Transformative tools to uncover physical insights accurately and efficiently

AJ Dominic III, S Cao, A Montoya-Castillo… - Journal of the …, 2023 - ACS Publications
Conformational changes underpin function and encode complex biomolecular mechanisms.
Gaining atomic-level detail of how such changes occur has the potential to reveal these …

[PDF][PDF] Augur: a decentralized, open-source platform for prediction markets

J Peterson, J Krug - arxiv preprint arxiv:1501.01042, 2015 - smallake.kr
Augur is a trustless, decentralized platform for prediction markets. It is an extension of Bitcoin
Core's source code which preserves as much of Bitcoin's proven code and security as …

Gene expression model inference from snapshot RNA data using Bayesian non-parametrics

Z Kilic, M Schweiger, C Moyer, D Shepherd… - Nature computational …, 2023 - nature.com
Gene expression models, which are key towards understanding cellular regulatory
response, underlie observations of single-cell transcriptional dynamics. Although RNA …

Integrative generalized master equation: A method to study long-timescale biomolecular dynamics via the integrals of memory kernels

S Cao, Y Qiu, ML Kalin, X Huang - The Journal of Chemical Physics, 2023 - pubs.aip.org
The generalized master equation (GME) provides a powerful approach to study
biomolecular dynamics via non-Markovian dynamic models built from molecular dynamics …

Single-photon smFRET. I: Theory and conceptual basis

A Saurabh, M Fazel, M Safar, I Sgouralis, S Pressé - Biophysical Reports, 2023 - cell.com
We present a unified conceptual framework and the associated software package for single-
molecule Förster resonance energy transfer (smFRET) analysis from single-photon arrivals …

[HTML][HTML] Single-photon smFRET: II. Application to continuous illumination

A Saurabh, M Safar, M Fazel, I Sgouralis, S Pressé - Biophysical Reports, 2023 - cell.com
Here we adapt the Bayesian nonparametrics (BNP) framework presented in the first
companion article to analyze kinetics from single-photon, single-molecule Förster resonance …

Generalized Langevin equation as a model for barrier crossing dynamics in biomolecular folding

R Satija, DE Makarov - The Journal of Physical Chemistry B, 2019 - ACS Publications
Conformational memory in single-molecule dynamics has attracted recent attention and, in
particular, has been invoked as a possible explanation of some of the intriguing properties of …

Tutorial on how to build non-Markovian dynamic models from molecular dynamics simulations for studying protein conformational changes

Y Wu, S Cao, Y Qiu, X Huang - The Journal of Chemical Physics, 2024 - pubs.aip.org
Protein conformational changes play crucial roles in their biological functions. In recent
years, the Markov State Model (MSM) constructed from extensive Molecular Dynamics (MD) …

Extraction of rapid kinetics from smFRET measurements using integrative detectors

Z Kilic, I Sgouralis, W Heo, K Ishii, T Tahara… - Cell Reports Physical …, 2021 - cell.com
Summary Hidden Markov models (HMMs) are used to learn single-molecule kinetics across
a range of experimental techniques. By their construction, HMMs assume that single …

[HTML][HTML] Non-Markov models of single-molecule dynamics from information-theoretical analysis of trajectories

K Song, R Park, A Das, DE Makarov… - The Journal of Chemical …, 2023 - pubs.aip.org
Whether single-molecule trajectories, observed experimentally or in molecular simulations,
can be described using simple models such as biased diffusion is a subject of considerable …