Stereodynamic strategies to induce and enrich chirality of atropisomers at a late stage
Enantiomers, where chirality arises from restricted rotation around a single bond, are
atropisomers. Due to the unique nature of the origins of their chirality, synthetic strategies to …
atropisomers. Due to the unique nature of the origins of their chirality, synthetic strategies to …
Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning/molecular mechanics potentials
Alchemical free energy methods with molecular mechanics (MM) force fields are now widely
used in the prioritization of small molecules for synthesis in structure-enabled drug discovery …
used in the prioritization of small molecules for synthesis in structure-enabled drug discovery …
Quantifying planarity in the design of organic electronic materials
Y Che, DF Perepichka - Angewandte Chemie International …, 2021 - Wiley Online Library
Planarity is essential for many organic electronic materials as it maximizes the
intramolecular π‐orbital overlap and enables efficient intermolecular interactions through π …
intramolecular π‐orbital overlap and enables efficient intermolecular interactions through π …
From desktop to benchtop with automated computational workflows for computer-aided design in asymmetric catalysis
The organic chemist's toolbox is vast, with technologies to accelerate the synthesis of novel
chemical matter. The field of asymmetric catalysis is one approach to accessing new areas …
chemical matter. The field of asymmetric catalysis is one approach to accessing new areas …
Explaining and fixing DFT failures for torsional barriers
Most torsional barriers are predicted with high accuracies (about 1 kJ/mol) by standard
semilocal functionals, but a small subset was found to have much larger errors. We created …
semilocal functionals, but a small subset was found to have much larger errors. We created …
Development and comprehensive benchmark of a high-quality amber-consistent small molecule force field with broad chemical space coverage for molecular …
B Xue, Q Yang, Q Zhang, X Wan, D Fang… - Journal of Chemical …, 2023 - ACS Publications
Biomolecular simulations have become an essential tool in contemporary drug discovery,
and molecular mechanics force fields (FFs) constitute its cornerstone. Developing a high …
and molecular mechanics force fields (FFs) constitute its cornerstone. Developing a high …
Conformational Analysis of Conjugated Organic Materials: What Are My Heteroatoms Really Doing?
KJ Thorley, CB Nielsen - ChemPlusChem, 2024 - Wiley Online Library
Organic semiconductor small molecules and polymers often incorporate heteroatoms into
their chemical structures to affect the electronic properties of the material. A particular design …
their chemical structures to affect the electronic properties of the material. A particular design …
Capturing non-local through-bond effects when fragmenting molecules for quantum chemical torsion scans
Accurate molecular mechanics force fields for small molecules are essential for predicting
protein-ligand binding affinities in drug discovery and understanding the biophysics of …
protein-ligand binding affinities in drug discovery and understanding the biophysics of …
Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers
Over the past few decades, virtual high-throughput screening (vHTS) and molecular
dynamics simulations have become effective and widely used tools in the initial stages of …
dynamics simulations have become effective and widely used tools in the initial stages of …
Capturing non-local through-bond effects in molecular mechanics force fields: Ii. using fractional bond orders to fit torsion parameters
Accurate small molecule force fields are crucial for predicting thermodynamic and kinetic
properties of drug-like molecules in biomolecular systems. Torsion parameters, in particular …
properties of drug-like molecules in biomolecular systems. Torsion parameters, in particular …