Biological and related applications of pillar [n] arenes
CW Sathiyajith, RR Shaikh, Q Han, Y Zhang… - Chemical …, 2017 - pubs.rsc.org
Pillar [n] arenes are a new class of synthetic supramolecular macrocycles streamlined by
their particular pillar-shaped architecture which consists of an electron-rich cavity and two …
their particular pillar-shaped architecture which consists of an electron-rich cavity and two …
Heterosynthons, Solid Form Design and Enhanced Drug Bioavailability
AK Nangia, GR Desiraju - Angewandte Chemie, 2022 - Wiley Online Library
Starting from a molecular pharmacophore, which is a marker of drug action in medicinal
molecules, we propose that the heterosynthon, a supramolecular synthon between unlike …
molecules, we propose that the heterosynthon, a supramolecular synthon between unlike …
Role of molecular dynamics and related methods in drug discovery
Molecular dynamics (MD) and related methods are close to becoming routine computational
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …
tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and …
Integrating molecular docking and molecular dynamics simulations
Computational methods, applied at the early stages of the drug design process, use current
technology to provide valuable insights into the understanding of chemical systems in a …
technology to provide valuable insights into the understanding of chemical systems in a …
Docking and scoring with ICM: the benchmarking results and strategies for improvement
Flexible docking and scoring using the internal coordinate mechanics software (ICM) was
benchmarked for ligand binding mode prediction against the 85 co-crystal structures in the …
benchmarked for ligand binding mode prediction against the 85 co-crystal structures in the …
LARMD: integration of bioinformatic resources to profile ligand-driven protein dynamics with a case on the activation of estrogen receptor
Protein dynamics is central to all biological processes, including signal transduction, cellular
regulation and biological catalysis. Among them, in-depth exploration of ligand-driven …
regulation and biological catalysis. Among them, in-depth exploration of ligand-driven …
Fast and accurate quantum crystallography: from small to large, from light to heavy
The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR)
with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) …
with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) …
Induced fit or conformational selection? The role of the semi-closed state in the maltose binding protein
A full characterization of the thermodynamic forces underlying ligand-associated
conformational changes in proteins is essential for understanding and manipulating diverse …
conformational changes in proteins is essential for understanding and manipulating diverse …
Flexibility and binding affinity in protein–ligand, protein–protein and multi-component protein interactions: limitations of current computational approaches
P Tuffery, P Derreumaux - Journal of The Royal Society …, 2012 - royalsocietypublishing.org
The recognition process between a protein and a partner represents a significant theoretical
challenge. In silico structure-based drug design carried out with nothing more than the three …
challenge. In silico structure-based drug design carried out with nothing more than the three …
Quantum mechanics/extremely localized molecular orbital method: A fully quantum mechanical embedding approach for macromolecules
The development of methods for the quantum mechanical study of macromolecules has
always been an important challenge in theoretical chemistry. Nowadays, the techniques …
always been an important challenge in theoretical chemistry. Nowadays, the techniques …