The transformational role of GPU computing and deep learning in drug discovery
Deep learning has disrupted nearly every field of research, including those of direct
importance to drug discovery, such as medicinal chemistry and pharmacology. This …
importance to drug discovery, such as medicinal chemistry and pharmacology. This …
Extended tight‐binding quantum chemistry methods
This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …
semiempirical methods for the fast and reasonably accurate description of large molecules …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
Machine learning classification can reduce false positives in structure-based virtual screening
YO Adeshina, EJ Deeds… - Proceedings of the …, 2020 - National Acad Sciences
With the recent explosion in the size of libraries available for screening, virtual screening is
positioned to assume a more prominent role in early drug discovery's search for active …
positioned to assume a more prominent role in early drug discovery's search for active …
Computational Chemistry: The Fate of Current Methods and Future Challenges.
S Grimme, PR Schreiner - Angewandte Chemie (International ed. in …, 2017 - europepmc.org
" Where do we go from here?" is the underlying question regarding the future (perhaps
foreseeable) developments in computational chemistry. Although this young discipline has …
foreseeable) developments in computational chemistry. Although this young discipline has …
Single-point Hessian calculations for improved vibrational frequencies and rigid-rotor-harmonic-oscillator thermodynamics
S Spicher, S Grimme - Journal of Chemical Theory and …, 2021 - ACS Publications
The calculation of harmonic vibrational frequencies (HVF) to interpret infrared (IR) spectra
and to convert molecular energies to free energies is one of the essential steps in …
and to convert molecular energies to free energies is one of the essential steps in …
Binding affinity in drug design: experimental and computational techniques
V Kairys, L Baranauskiene… - Expert opinion on …, 2019 - Taylor & Francis
Introduction: In pharmaceutical design where future drugs are developed by targeting a
specific chosen protein, the evaluation of ligand affinity is crucial. For this very purpose are a …
specific chosen protein, the evaluation of ligand affinity is crucial. For this very purpose are a …
Electrostatic complementarity as a fast and effective tool to optimize binding and selectivity of protein–ligand complexes
MR Bauer, MD Mackey - Journal of medicinal chemistry, 2019 - ACS Publications
Electrostatic interactions between small molecules and their respective receptors are
essential for molecular recognition and are also key contributors to the binding free energy …
essential for molecular recognition and are also key contributors to the binding free energy …
Efficient computation of free energy contributions for association reactions of large molecules
S Spicher, S Grimme - The Journal of Physical Chemistry Letters, 2020 - ACS Publications
Modern density functional theory (DFT) methods are capable of providing accurate
association energies for supramolecular systems and even protein–ligand complexes …
association energies for supramolecular systems and even protein–ligand complexes …