Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …

The interaction of Rebeccamycin with calf thymus (ctDNA) in the absence and presence of
H1 was investigated by molecular dynamics, multi-spectroscopic, and cellular techniques …

Abstract AlphaFold 2 (AF2) has placed Molecular Biology in a new era where we can
visualize, analyze and interpret the structures and functions of all proteins solely from their …

The climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …

We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …

A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …

Immuno-photodynamic therapy (IPDT) has emerged as a new modality for cancer treatment.
Novel photosensitizers can help achieve the promise inherent in IPDT, namely, the complete …

A software framework is introduced that facilitates the application of biasing algorithms to
collective variables of the type commonly employed to drive massively parallel molecular …

With advances in new drug therapies, it is essential to understand the interactions between
drugs and target molecules. In this study, we applied multiple spectroscopic techniques …