41 citations · 54 across the 5 of their papers we have counts for
5 papers
PHASE: encoding global protein ensembles with local Hamiltonians and all-atom backmapping
Daniele Angioletti, Marco Nobile, Matteo Carli +1
Protein function is governed by conformational ensembles, which can be viewed as high-dimensional probability distributions over molecular conformations. Yet the statistical organi…
Coupled reaction and diffusion governing interface evolution in solid-state batteries
Jingxuan Ding, Laura Zichi, Matteo Carli +4
Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid…
Density Estimation via Binless Multidimensional Integration
Matteo Carli, Alex Rodriguez, Alessandro Laio +1
We introduce the Binless Multidimensional Thermodynamic Integration (BMTI) method for nonparametric, robust, and data-efficient density estimation. BMTI estimates the logarithm of…
DADApy: Distance-based Analysis of DAta-manifolds in Python
Aldo Glielmo, Iuri Macocco, Diego Doimo +6
DADApy is a python software package for analysing and characterising high-dimensional data manifolds. It provides methods for estimating the intrinsic dimension and the probability…
Statistically Unbiased Free Energy Estimates from Biased Simulations
Matteo Carli, Alessandro Laio
Estimating the free energy in molecular simulation requires, implicitly or explicitly, counting how many times the system is observed in a finite region. If the simulation is biase…