ArticleJournal of chemical theory and computation2024
Computational Analysis of Heat Capacity Effects in Protein-Ligand Binding.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
6 citing papers in PubMed.
- Analysis of the Atypical Temperature Dependence and Conformational Changes During Turnover of a Lactobacillus Chlorogenic Acid Esterase.Biochemistry · 2026Article
- Thermophysical Properties of a tRNA Isodecoder.The journal of physical chemistry. B · 2026Article
- Molecular Pöschl-Teller oscillator-based modeling of ozone thermal properties.Journal of molecular modeling · 2025Article
- Accurate Prediction of Drug Activity by Computational Methods: Importance of Thermal Capacity.Molecules (Basel, Switzerland) · 2025Article
- Computer Simulations of the Temperature Dependence of Enzyme Reactions.Journal of chemical theory and computation · 2025Review
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Authors and funding
2 authors.
Funding
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Abstract
Heat capacity effects in protein-ligand binding as measured by calorimetric experiments have recently attracted considerable attention, particularly in the field of enzyme inhibitor design. A significant negative heat capacity change upon ligand binding implies a marked temperature dependence of the binding enthalpy, which is of high relevance for attempts to optimize protein-ligand interactions. In this work, we address the question of how well such heat capacity changes can be predicted by computer simulations. We examine a series of human thrombin inhibitors that all bind with Δ
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