Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and design

JD Chodera, DL Mobley - Annual review of biophysics, 2013 - annualreviews.org
Recent calorimetric studies of interactions between small molecules and biomolecular
targets have generated renewed interest in the phenomenon of entropy-enthalpy …

SEDPHAT–a platform for global ITC analysis and global multi-method analysis of molecular interactions

H Zhao, G Piszczek, P Schuck - Methods, 2015 - Elsevier
Isothermal titration calorimetry experiments can provide significantly more detailed
information about molecular interactions when combined in global analysis. For example …

High-precision isothermal titration calorimetry with automated peak-shape analysis

S Keller, C Vargas, H Zhao, G Piszczek… - Analytical …, 2012 - ACS Publications
Isothermal titration calorimetry (ITC) is a powerful classical method that enables researchers
in many fields to study the thermodynamics of molecular interactions. Primary ITC data …

Integration and global analysis of isothermal titration calorimetry data for studying macromolecular interactions

CA Brautigam, H Zhao, C Vargas, S Keller, P Schuck - Nature protocols, 2016 - nature.com
Isothermal titration calorimetry (ITC) is a powerful and widely used method to measure the
energetics of macromolecular interactions by recording a thermogram of differential heating …

Protein–excipient interactions: Mechanisms and biophysical characterization applied to protein formulation development

TJ Kamerzell, R Esfandiary, SB Joshi… - Advanced drug delivery …, 2011 - Elsevier
The purpose of this review is to demonstrate the critical importance of understanding protein–
excipient interactions as a key step in the rational design of formulations to stabilize and …

GraphscoreDTA: optimized graph neural network for protein–ligand binding affinity prediction

K Wang, R Zhou, J Tang, M Li - Bioinformatics, 2023 - academic.oup.com
Motivation Computational approaches for identifying the protein–ligand binding affinity can
greatly facilitate drug discovery and development. At present, many deep learning-based …

Applying thermodynamic profiling in lead finding and optimization

G Klebe - Nature Reviews Drug Discovery, 2015 - nature.com
Small-molecule drug discovery involves the optimization of various physicochemical
properties of a ligand, particularly its binding affinity for its target receptor (or receptors). In …

Antimicrobial peptides and copper (II) ions: Novel therapeutic opportunities

J Portelinha, SS Duay, SI Yu, K Heilemann… - Chemical …, 2021 - ACS Publications
The emergence of new pathogens and multidrug resistant bacteria is an important public
health issue that requires the development of novel classes of antibiotics. Antimicrobial …

Enhanced mechanical properties in cellulose nanocrystal–poly (oligoethylene glycol methacrylate) injectable nanocomposite hydrogels through control of physical …

KJ De France, KJW Chan, ED Cranston… - …, 2016 - ACS Publications
While injectable hydrogels have several advantages in the context of biomedical use, their
generally weak mechanical properties often limit their applications. Herein, we describe in …

Isothermal titration calorimetry to explore the parameter space of organophosphorus agrochemical adsorption in MOFs

RJ Drout, S Kato, H Chen, FA Son… - Journal of the …, 2020 - ACS Publications
The expansion of manufacturing and commercial agriculture alongside rapid globalization
have resulted in the widespread contamination of freshwater supplies with chemical toxins …