Łukasz Golon

TL;DR: CAPRI Round 46 indicates that residues in binding interfaces were less well predicted in this set of targets than in previous Rounds, providing useful insights for directions of future improvements.

TL;DR: It is demonstrated that the most important factors deciding on radiodamage to the labeled DNA are the electron affinity of modified nucleoside (mNZ), the local surroundings of the label that significantly influences the EA of mNZ, and the strength of the chemical bond holding together the substituent and a nucleobase.

TL;DR: The recent NEWCT-9P version of the coarse-grained UNRES force field for proteins, with scale-consistent formulas for the local and correlation terms, has been tested in the CASP13 experiment of the blind-prediction of protein structure, in the ab initio, contact-assisted, and data-assisted modes.

TL;DR: The scale-consistent approach to the derivation of coarse-grained force fields developed in the laboratory is presented, in which the effective energy function originates from the potential of mean force of the system under consideration and embeds atomistically detailed interactions in the resulting energy terms through use of Kubo's cluster-cumulant expansion.

TL;DR: In this paper, electron-induced O-P bond breakage in 5 and 6bromo-2′-deoxyuridine 3′,5′-diphosphates at the B3LYP/6-31++G** level of theory was studied.