A Machine Learning Protocol for Predicting Protein Infrared Spectra.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c06530
Abstract: Infrared (IR) absorption provides important chemical fingerprints of biomolecules. Protein secondary structure determination from IR spectra is tedious since its theoretical interpretation requires repeated expensive quantum-mechanical calculations in a fluctuating environment. Herein we present a… read more here.
Keywords: protein; machine learning; predicting protein; protocol predicting ... See more keywords
CrystalClear: An open, modular protocol for predicting molecular crystal growth from solution
Sign Up to like & getrecommendations! Published in 2023 at "Chemical Science"
DOI: 10.1039/d2sc06761g
Abstract: We present a new protocol for the prediction of free energies that determine the growth of sites in molecular crystals for subsequent use in Monte Carlo simulations using tools such... read more here.
Keywords: open modular; growth; modular protocol; crystalclear open ... See more keywords