The biomolecular modeling field has flourished since its early days in the 1970s due to the
rapid adaptation and tailoring of state-of-the-art technology. The resulting dramatic increase …

Machine learning (ML) methods have reached high accuracy levels for the prediction of in
vacuo molecular properties. However, the simulation of large systems solely through ML …

Persulfides (RSSH/RSS−) participate in sulfur trafficking and metabolic processes, and are
proposed to mediate the signaling effects of hydrogen sulfide (H 2 S). Despite their growing …

Background Recent years have seen enormous progress in the development of methods for
modeling (bio) molecular systems. This has allowed for the simulation of ever larger and …

Challenging the basis of our chemical intuition, recent experimental evidence reveals the
presence of a new type of intrinsic fluorescence in biomolecules that exists even in the …

We present an efficient method to evaluate Coulomb potential matrices using the resolution
of identity approximation and semilocal exchange-correlation potentials on central (CPU) …

Methods based on a full configuration interaction (FCI) expansion in an active space of
orbitals are widely used for modeling chemical phenomena such as bond breaking, multiply …

A dynamical approach is proposed to discriminate between reactive (rES) and nonreactive
(nES) enzyme–substrate complexes taking the SARS-CoV-2 main protease (Mpro) as an …

We present the details of a graphics processing unit (GPU) capable exchange correlation
(XC) scheme integrated into the open source QUantum Interaction Computational Kernel …

Fluorescence in biological systems is usually associated with the presence of aromatic
groups. Here, by employing a combined experimental and computational approach, we …