Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training Set.

Small molecule empirical force fields (FFs), including the CHARMM General Force Field (CGenFF), are designed to have wide coverage of organic molecules and to rapidly assign parameters to molecules not explicitly included in the FF. Assignment of parameters to new molecules in CGenFF is based on a trained bond-angle-dihedral charge increment linear interpolation scheme for the partial atomic charges along with bonded parameters assigned based on analogy using a rules-based penalty score scheme associated with atom types and chemical connectivity. Accordingly, the accuracy of CGenFF is related to the extent of the training set of available parameters.

Search for New Resonances Decaying to Pairs of Merged Diphotons in Proton-Proton Collisions at sqrt[s]=13 TeV.

A search is presented for an extended Higgs sector with two new particles, X and ϕ, in the process X→ϕϕ→(γγ)(γγ). Novel neural networks classify events with diphotons that are merged and determine the diphoton masses. The search uses LHC proton-proton collision data at sqrt[s]=13  TeV collected with the CMS detector, corresponding to an integrated luminosity of 138  fb^{-1}.

Peptide fibrils as a vaccine: Proof of concept.

Background: Rapid vaccine platforms development is crucial for responding to epidemics and pandemics of emerging infectious diseases, such as Ebola. This study explores the potential of peptide vaccines that self-organize into amyloid-like fibrils, aiming to enhance immunogenicity while considering safety and cross-reactivity.

Methods: We synthesized two peptides, G33 and G31, corresponding to a segment of the Ebola virus GP2 protein, with G33 known to form amyloid-like fibrils.

Additive CHARMM Force Field for Pterins and Folates.

Folates comprise a crucial class of biologically active compounds related to folic acid, playing a vital role in numerous enzymatic reactions. One-carbon metabolism, facilitated by the folate cofactor, supports numerous physiological processes, including biosynthesis, amino acid homeostasis, epigenetic maintenance, and redox defense. Folates share a common pterin heterocyclic ring structure capable of undergoing redox reactions and existing in various protonation states.

A 17-Years Follow-up of Occupational Radiation Doses in an Interventional Cardiology Department.

Introduction: Various studies have demonstrated large variations in the annual occupational exposure of medical personnel working in interventional cardiology departments, ranging from 0.1 mSv to exceeding the annual effective occupational dose limit of 20 mSv.

Purpose: The purpose of this study was to investigate the 17-year dynamics in the personal dosimetry records of the medical staff in one interventional cardiology department in Bulgaria.