The initial phases of drug discovery–in silico drug design–could benefit from first principle
Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics (MD) simulations …

Molecular simulations are an essential asset in the first steps of drug design campaigns.
However, the requirement of high-throughput limits applications mainly to qualitative …

Enzymatic catalysis is a complex process that can involve multiple conformations of the
enzyme: substrate complex and several competitive reaction pathways, resulting in a multi …

The rate constants of enzyme-catalyzed reactions (k cat) are often approximated from the
barrier height of the reactive step. We introduce an enhanced sampling QM/MM approach …

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

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

Electronic structure theory, ie, quantum chemistry, is the fundamental building block for
many problems in computational chemistry. We present a new distributed computing …

GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized
semiclassical dynamics approach with the TeraChem electronic structure program. We …

Sandercyanin is a mildly fluorescent biliprotein with a large Stokes shift, a tetrameric
quaternary structure, and a biliverdin (BV) chromophore that does not covalently bond to the …

In hybrid cloud-edge systems, data processing is distributed between cloud servers and
edge servers, this makes data serialization critical for efficient data transfer between servers …