Machine learning activation energies of chemical reactions
T Lewis‐Atwell, PA Townsend… - Wiley Interdisciplinary …, 2022 - Wiley Online Library
Application of machine learning (ML) to the prediction of reaction activation barriers is a new
and exciting field for these algorithms. The works covered here are specifically those in …
and exciting field for these algorithms. The works covered here are specifically those in …
From computer-aided drug discovery to computer-driven drug discovery
Computational chemistry and structure-based design have traditionally been viewed as a
subset of tools that could aid acceleration of the drug discovery process, but were not …
subset of tools that could aid acceleration of the drug discovery process, but were not …
OPLS4: Improving force field accuracy on challenging regimes of chemical space
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug …
our previous work with OPLS3e to improve model accuracy on challenging regimes of drug …
Mitochondrial uncouplers induce proton leak by activating AAC and UCP1
AM Bertholet, AM Natale, P Bisignano, J Suzuki… - Nature, 2022 - nature.com
Mitochondria generate heat due to H+ leak (IH) across their inner membrane. IH results from
the action of long-chain fatty acids on uncoupling protein 1 (UCP1) in brown fat,,,–and …
the action of long-chain fatty acids on uncoupling protein 1 (UCP1) in brown fat,,,–and …
Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field
We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …
[HTML][HTML] Best practices for alchemical free energy calculations [article v1. 0]
Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …
associated with the transfer of molecules from one environment to another. The hallmark of …
GPCRs steer Gi and Gs selectivity via TM5-TM6 switches as revealed by structures of serotonin receptors
Summary Serotonin (or 5-hydroxytryptamine, 5-HT) is an important neurotransmitter that
activates 12 different G protein-coupled receptors (GPCRs) through selective coupling of G …
activates 12 different G protein-coupled receptors (GPCRs) through selective coupling of G …
Photomediated ring contraction of saturated heterocycles
J Jurczyk, MC Lux, D Adpressa, SF Kim, Y Lam… - Science, 2021 - science.org
Saturated heterocycles are found in numerous therapeutics and bioactive natural products
and are abundant in many medicinal and agrochemical compound libraries. To access new …
and are abundant in many medicinal and agrochemical compound libraries. To access new …
Alchemical binding free energy calculations in AMBER20: Advances and best practices for drug discovery
Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …
Structure-function analyses of new SARS-CoV-2 variants B. 1.1. 7, B. 1.351 and B. 1.1. 28.1: clinical, diagnostic, therapeutic and public health implications
SARS-CoV-2 (Severe Acute Respiratory Syndrome-Coronavirus 2) has accumulated
multiple mutations during its global circulation. Recently, three SARS-CoV-2 lineages, B …
multiple mutations during its global circulation. Recently, three SARS-CoV-2 lineages, B …