Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …

The complexity of biological systems and processes, spanning molecular to macroscopic
scales, necessitates the use of multiscale simulations to get a comprehensive …

We present an extensible interface between the AMBER molecular dynamics (MD) software
package and electronic structure software packages for quantum mechanical (QM) and …

PyDFT-QMMM is a Python-based package for performing hybrid quantum
mechanics/molecular mechanics (QM/MM) simulations at the density functional level of …

Conducting polymers (CPs) play a vital role in imparting electrochemical and photothermal
properties to thermosensitive conducting hydrogels (TCH). The application of TCH is …

We present a flexible and efficient framework for multiscale modeling in computational
chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with …

The polaronic and bipolaronic forms of polyaniline emeraldine salt (PAni-ES) in the
amorphous solid state have been simulated using classical molecular dynamics (MD) and …

Tryptophan 7-halogenase catalyzes chlorination of free tryptophan to 7-chlorotryptophan,
which is the first step in the antibiotic pyrrolnitrin biosynthesis. Many biologically and …

Vaccination against SARS-CoV-2 just started in most of the countries. However, the
development of specific vaccines against SARS-CoV-2 is not the only approach to control …

For applying to a number of theoretical methodologies based on an ab initio quantum
mechanical/molecular mechanical (QM/MM) molecular dynamics method connecting …