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Literature DB >> 9667895

Computational approaches to molecular recognition.

Abstract

Recent advances in the computation of free energies have facilitated the understanding of host-guest and protein-ligand recognition. Rigorous perturbation methods have been assessed and expanded, and more approximate techniques have been developed that allow faster treatment of diverse systems.

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Year: 1997 PMID： 9667895 DOI： 10.1016/s1367-5931(97)80038-5

Source DB: PubMed Journal: Curr Opin Chem Biol ISSN： 1367-5931 Impact factor: 8.822

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Cited

25 in total

1. Steroid binding by antibodies and artificial receptors: exploration of theoretical methods to determine the origins of binding affinities and specificities.

Authors: S Handschuh; B Goldfuss; J Chen; J Gasteiger; K N Houk
Journal: J Comput Aided Mol Des Date: 2000-10 Impact factor: 3.686

2. Structural determinants of trypsin affinity and specificity for cationic inhibitors.

Authors: F Polticelli; P Ascenzi; M Bolognesi; B Honig
Journal: Protein Sci Date: 1999-12 Impact factor: 6.725

3. Structures of protonated arginine dimer and bradykinin investigated by density functional theory: further support for stable gas-phase salt bridges.

Authors: E F Strittmatter; E R Williams
Journal: J Phys Chem A Date: 2000-06-29 Impact factor: 2.781

4. Coarse-grained biomolecular simulation with REACH: realistic extension algorithm via covariance Hessian.

Authors: Kei Moritsugu; Jeremy C Smith
Journal: Biophys J Date: 2007-08-10 Impact factor: 4.033

5. Calculation of protein-ligand binding free energy by using a polarizable potential.

Authors: Dian Jiao; Pavel A Golubkov; Thomas A Darden; Pengyu Ren
Journal: Proc Natl Acad Sci U S A Date: 2008-04-21 Impact factor: 11.205

6. A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations.

Authors: Bing Wang; Lance M Westerhoff; Kenneth M Merz
Journal: J Med Chem Date: 2007-09-15 Impact factor: 7.446

Computational approaches to molecular recognition.

1. Steroid binding by antibodies and artificial receptors: exploration of theoretical methods to determine the origins of binding affinities and specificities.

2. Structural determinants of trypsin affinity and specificity for cationic inhibitors.

3. Structures of protonated arginine dimer and bradykinin investigated by density functional theory: further support for stable gas-phase salt bridges.

4. Coarse-grained biomolecular simulation with REACH: realistic extension algorithm via covariance Hessian.

5. Calculation of protein-ligand binding free energy by using a polarizable potential.

6. A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations.

7. Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model.

8. Trypsin-ligand binding free energy calculation with AMOEBA.

9. Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations.

10. High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations.