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 …
Relative binding free energy calculations in drug discovery: recent advances and practical considerations
Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …
of structure-based drug design for decades due to the putative value it would bring to the …
Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against Mpro and cathepsin L
The main protease (Mpro) of SARS-CoV-2 is a key antiviral drug target. While most Mpro
inhibitors have a γ-lactam glutamine surrogate at the P1 position, we recently found that …
inhibitors have a γ-lactam glutamine surrogate at the P1 position, we recently found that …
[HTML][HTML] Drivers and impacts of the most extreme marine heatwave events
Prolonged high-temperature extreme events in the ocean, marine heatwaves, can have
severe and long-lasting impacts on marine ecosystems, fisheries and associated services …
severe and long-lasting impacts on marine ecosystems, fisheries and associated services …
Robust atomistic modeling of materials, organometallic, and biochemical systems
S Spicher, S Grimme - Angewandte Chemie International …, 2020 - Wiley Online Library
Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐
organic frameworks or biological macromolecules involve complex architectures and a large …
organic frameworks or biological macromolecules involve complex architectures and a large …
A fast and high-quality charge model for the next generation general AMBER force field
ABSTRACT The General AMBER Force Field (GAFF) has been broadly used by researchers
all over the world to perform in silico simulations and modelings on diverse scientific topics …
all over the world to perform in silico simulations and modelings on diverse scientific topics …
KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks
Accurately predicting protein–ligand binding affinities is an important problem in
computational chemistry since it can substantially accelerate drug discovery for virtual …
computational chemistry since it can substantially accelerate drug discovery for virtual …
Automated topology builder version 3.0: Prediction of solvation free enthalpies in water and hexane
The ability of atomic interaction parameters generated using the Automated Topology
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
Deep learning in drug discovery: opportunities, challenges and future prospects
A Lavecchia - Drug discovery today, 2019 - Elsevier
Highlights•Deep learning methods have gained outstanding achievements.•We review deep
learning methods/tools relevant to drug discovery research.•We discuss opportunities …
learning methods/tools relevant to drug discovery research.•We discuss opportunities …