Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations

doi 10.1021/acs.jctc.8b00685.s001
Full Text
Abstract

Available in full text

Date

Unknown

Authors

Unknown

Publisher

American Chemical Society (ACS)

Related search

Relative Ligand-Binding Free Energies Calculated From Multiple Short QM/MM MD Simulations

Journal of Chemical Theory and Computation
Theoretical ChemistryComputer Science ApplicationsPhysical
2018English

Cope Elimination: Elucidation of Solvent Effects From QM/MM Simulations

English

Predicting Spectral Properties of Polarity Sensitive Dyes With QM/MM Simulation

Biophysical Journal
Biophysics
2019English

Predicting RNA–protein Binding Affinity

Nature Methods
BiochemistryBiotechnologyCell BiologyMolecular Biology
2019English

Insight Into the Phosphodiesterase Mechanism From Combined QM/MM Free Energy Simulations

FEBS Journal
BiochemistryCell BiologyMolecular Biology
2011English

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019English

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019English

Vibrational Analysis of Boldine Hydrochloride Using QM/MM Approach

Spectroscopy
2010English

Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

Journal of Physical Chemistry B
SurfacesTheoretical ChemistryMaterials ChemistryFilmsMedicineCoatingsPhysical
2012English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2025 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy