Literature DB >> 2281083

Automated docking of substrates to proteins by simulated annealing.

D S Goodsell1, A J Olson.   

Abstract

The Metropolis technique of conformation searching is combined with rapid energy evaluation using molecular affinity potentials to give an efficient procedure for docking substrates to macromolecules of known structure. The procedure works well on a number of crystallographic test systems, functionally reproducing the observed binding modes of several substrates.

Mesh：

Substances：

Year:  1990        PMID： 2281083     DOI： 10.1002/prot.340080302

Source DB:  PubMed          Journal:  Proteins        ISSN： 0887-3585


  199 in total

1.  The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase.

Authors:  C W Murray; C A Baxter; A D Frenkel
Journal:  J Comput Aided Mol Des       Date:  1999-11       Impact factor: 3.686

2.  MCDOCK: a Monte Carlo simulation approach to the molecular docking problem.

Authors:  M Liu; S Wang
Journal:  J Comput Aided Mol Des       Date:  1999-09       Impact factor: 3.686

3.  DREAM++: flexible docking program for virtual combinatorial libraries.

Authors:  S Makino; T J Ewing; I D Kuntz
Journal:  J Comput Aided Mol Des       Date:  1999-09       Impact factor: 3.686

4.  Modeling the interactions of a peptide-major histocompatibility class I ligand with its receptors. II. Cross-reaction between a monoclonal antibody and two alpha beta T cell receptors.

Authors:  D Rognan; J Engberg; A Stryhn; P S Andersen; S Buus
Journal:  J Comput Aided Mol Des       Date:  2000-01       Impact factor: 3.686

5.  Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR.

Authors:  A V Filikov; V Mohan; T A Vickers; R H Griffey; P D Cook; R A Abagyan; T L James
Journal:  J Comput Aided Mol Des       Date:  2000-08       Impact factor: 3.686

6.  Modulation of protein-protein interactions by synthetic receptors: design of molecules that disrupt serine protease-proteinaceous inhibitor interaction.

Authors:  Hyung Soon Park; Qing Lin; Andrew D Hamilton
Journal:  Proc Natl Acad Sci U S A       Date:  2002-04-16       Impact factor: 11.205

7.  A comparative docking study and the design of potentially selective MMP inhibitors.

Authors:  S Hanessian; N Moitessier; E Therrien
Journal:  J Comput Aided Mol Des       Date:  2001-10       Impact factor: 3.686

8.  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

9.  Prediction of 5-HT3 receptor agonist-binding residues using homology modeling.

Authors:  David C Reeves; Muhammed F R Sayed; Pak-Lee Chau; Kerry L Price; Sarah C R Lummis
Journal:  Biophys J       Date:  2003-04       Impact factor: 4.033

10.  A force field with discrete displaceable waters and desolvation entropy for hydrated ligand docking.

Authors:  Stefano Forli; Arthur J Olson
Journal:  J Med Chem       Date:  2012-01-13       Impact factor: 7.446
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.