Literature DB >> 16075309

Enhancing the accuracy of virtual screening: molecular dynamics with quantum-refined force fields.

Alessandro Curioni1, Tiziana Mordasini, Wanda Andreoni.   

Abstract

A methodology aimed at improving the accuracy of current docking-scoring procedures is proposed, and validated through detailed tests of its performance in predicting the activity of HIV-1 protease inhibitors. This methodology is based on molecular dynamics simulations using a force field whose effective charges are refined by means of a novel procedure that relies on quantum-mechanical calculations and preserves the internal consistency of the parameterization scheme.

Entities:  

Mesh：

Substances：

Year:  2005        PMID： 16075309     DOI： 10.1007/s10822-004-7881-6

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  8 in total

1.  The binding mode of progesterone to its receptor deduced from molecular dynamics simulations.

Authors:  Tiziana Mordasini; Alessandro Curioni; Roberta Bursi; Wanda Andreoni
Journal:  Chembiochem       Date:  2003-03-03       Impact factor: 3.164

Review 2.  Structure-based virtual screening: an overview.

Authors:  Paul D Lyne
Journal:  Drug Discov Today       Date:  2002-10-15       Impact factor: 7.851

Review 3.  A review of protein-small molecule docking methods.

Authors:  R D Taylor; P J Jewsbury; J W Essex
Journal:  J Comput Aided Mol Des       Date:  2002-03       Impact factor: 3.686

Review 4.  Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors.

Authors:  Holger Gohlke; Gerhard Klebe
Journal:  Angew Chem Int Ed Engl       Date:  2002-08-02       Impact factor: 15.336

5.  Efficient pseudopotentials for plane-wave calculations.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1991-01-15

6.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1988-01-15

7.  Density-functional exchange-energy approximation with correct asymptotic behavior.

Authors: 
Journal:  Phys Rev A Gen Phys       Date:  1988-09-15

8.  Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution.

Authors:  P M Fitzgerald; B M McKeever; J F VanMiddlesworth; J P Springer; J C Heimbach; C T Leu; W K Herber; R A Dixon; P L Darke
Journal:  J Biol Chem       Date:  1990-08-25       Impact factor: 5.157
  8 in total
  2 in total

1.  Modeling Protein-Ligand Binding by Mining Minima.

Authors:  Wei Chen; Michael K Gilson; Simon P Webb; Michael J Potter
Journal:  J Chem Theory Comput       Date:  2010-10-08       Impact factor: 6.006

2.  Drug design for ever, from hype to hope.

Authors:  G Seddon; V Lounnas; R McGuire; T van den Bergh; R P Bywater; L Oliveira; G Vriend
Journal:  J Comput Aided Mol Des       Date:  2012-01-18       Impact factor: 3.686
  2 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.