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Literature DB >> 3456569

Theoretical calculation of relative binding affinity in host-guest systems.

Abstract

The relative free energy of binding the anions Cl- and Br- to the macrotricyclic receptor SC24 in water has been computed by a computer simulation technique. This result and an incidental result for the relative free energy of hydration of the anions are in excellent agreement with experimental data. The simulation approach to ligand-receptor interactions that is described here has significant potential as a predictive tool in chemistry, biochemistry, and pharmacology.

Entities: Chemical

Mesh：

Substances：

Year: 1986 PMID： 3456569 PMCID： PMC322963 DOI： 10.1073/pnas.83.4.833

Source DB: PubMed Journal: Proc Natl Acad Sci U S A ISSN： 0027-8424 Impact factor: 11.205

2 in total

Review 1. Structural basis of antibody function.

Authors: D R Davies; H Metzger
Journal: Annu Rev Immunol Date: 1983 Impact factor: 28.527

2. Supramolecular chemistry: receptors, catalysts, and carriers.

Authors: J M Lehn
Journal: Science Date: 1985-02-22 Impact factor: 47.728

2 in total

39 in total

1. How ions affect the structure of water.

Authors: Barbara Hribar; Noel T Southall; Vojko Vlachy; Ken A Dill
Journal: J Am Chem Soc Date: 2002-10-16 Impact factor: 15.419

2. On the ion selectivity in Ca-binding proteins: the cyclo(-L-Pro-Gly-)3 peptide as a model.

Authors: F Sussman; H Weinstein
Journal: Proc Natl Acad Sci U S A Date: 1989-10 Impact factor: 11.205

3. Free energies of ligand binding for structurally diverse compounds.

Authors: Chris Oostenbrink; Wilfred F van Gunsteren
Journal: Proc Natl Acad Sci U S A Date: 2005-03-14 Impact factor: 11.205

4. Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation.

Authors: B D Hudson; A R George; M G Ford; D J Livingstone
Journal: J Comput Aided Mol Des Date: 1992-04 Impact factor: 3.686

5. Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands.

Authors: S Rault; R Bureau; J C Pilo; M Robba
Journal: J Comput Aided Mol Des Date: 1992-12 Impact factor: 3.686

Theoretical calculation of relative binding affinity in host-guest systems.

Review 1. Structural basis of antibody function.

2. Supramolecular chemistry: receptors, catalysts, and carriers.

1. How ions affect the structure of water.

2. On the ion selectivity in Ca-binding proteins: the cyclo(-L-Pro-Gly-)3 peptide as a model.

3. Free energies of ligand binding for structurally diverse compounds.

4. Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation.

5. Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands.

Review 6. Metal Ion Modeling Using Classical Mechanics.

7. Atomic-level accuracy in simulations of large protein crystals.

8. Computer simulation study of the binding of an antiviral agent to a sensitive and a resistant human rhinovirus.

9. Modeling the complexation of substituted benzenes by a cyclophane host in water.

Review 10. Computations of standard binding free energies with molecular dynamics simulations.