4.8 Article

Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Multidisciplinary

Weakly hydrated anions bind to polymers but not monomers in aqueous solutions

Bradley A. Rogers et al.

Summary: Research has shown that weakly hydrated anions can solubilize macromolecules but cause small molecules made from identical chemical constituents to precipitate out. This phenomenon can be explained by the regulation of anion binding to polymers by molecular curvature and interfacial water structure. The interactions of NaSCN with polyethylene oxide oligomers and polymers of varying molecular weight reveal a link between ion-specific effects and theories addressing how hydrophobic hydration is modulated by the size and shape of a hydrophobic entity.

NATURE CHEMISTRY (2022)

Article Chemistry, Multidisciplinary

Experimental and Computational Models for Side Chain Discrimination in Peptide-Protein Interactions

Anna Lidskog et al.

Summary: In this study, a model system involving a bis(18-crown-6) Troger's base receptor and 4-substituted hepta-1,7-diyl bisammonium salt ligands was used to investigate interactions between non-polar peptides side chains and a protein's aromatic cavity. Experimental results showed a preference for an all-anti conformation of the heptane chain in most ligands, with the substituent located inside or partially inside the aromatic cavity when bound to the receptor. Computational analysis revealed that molecular mechanics (MM) methods outperformed density functional theory (DFT) methods in estimating free binding energies.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

Review Chemistry, Multidisciplinary

Enthalpy-Entropy Compensation in Biomolecular Recognition: A Computational Perspective

Francesca Peccati et al.

Summary: This mini-review provides an overview of the enthalpy-entropy compensation phenomenon in biomacromolecular recognition simulations with emphasis on ligand binding. Examples are presented to illustrate different approaches to interpret and predict compensation phenomena at an atomistic level, moving beyond traditional textbook assumptions.

ACS OMEGA (2021)

Review Nuclear Science & Technology

Cesium separation from radioactive waste by extraction and adsorption based on crown ethers and calixarenes

Jianlong Wang et al.

NUCLEAR ENGINEERING AND TECHNOLOGY (2020)

Article Chemistry, Physical

Improving Temperature Generator in Parallel Tempering Simulation in the NPT Condition

Changwon Yang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Multidisciplinary

Buckyball-Based Spherical Display of Crown Ethers for De Novo Custom Design of Ion Transport Selectivity

Ning Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Chemistry, Physical

Specific Cation Effects on SCN(-)in Bulk Solution and at the Air-Water Interface

Giulio Tesei et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2018)

Article Nanoscience & Nanotechnology

Polymersomes with Rapid K+-Triggered Drug-Release Behaviors

Xiang-Ru You et al.

ACS APPLIED MATERIALS & INTERFACES (2017)

Article Chemistry, Physical

Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

Michael J. Robertson et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Review Biophysics

Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design

John D. Chodera et al.

ANNUAL REVIEW OF BIOPHYSICS, VOL 42 (2013)

Article Biochemistry & Molecular Biology

Neutral liposomes containing crown ether-lipids as potential DNA vectors

Guido Angelini et al.

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES (2013)

Article Chemistry, Physical

Differential Binding Models for Isothermal Titration Calorimetry: Moving beyond the Wiseman Isotherm

Isaac Herrera et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Article Chemistry, Multidisciplinary

Intermetallic Interactions Within Solvated Polynuclear Complexes: A Misunderstood Concept

Natalia Dalla Favera et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)

Review Chemistry, Inorganic & Nuclear

In search for tuneable intramolecular intermetallic interactions in polynuclear lanthanide complexes

Natalia Dalla Favera et al.

DALTON TRANSACTIONS (2009)

Review Biochemistry & Molecular Biology

Analysis of Cooperativity by Isothermal Titration Calorimetry

Alan Brown

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2009)

Article Engineering, Environmental

Evaluation of polymer inclusion membranes containing crown ethers for selective cesium separation from nuclear waste solution

P. K. Mohapatra et al.

JOURNAL OF HAZARDOUS MATERIALS (2009)

Article Chemistry, Inorganic & Nuclear

The origin of the surprising stabilities of highly charged self-assembled polymetallic complexes in solution

Gabriel Canard et al.

INORGANIC CHEMISTRY (2007)

Article Biochemical Research Methods

Isothermal titration calorimetry to determine association constants for high-affinity ligands

Adrian Velazquez-Campoy et al.

NATURE PROTOCOLS (2006)

Review Chemistry, Multidisciplinary

GROMACS: Fast, flexible, and free

D Van der Spoel et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)