Literature DB >> 20596009

Drug discovery: Pulled from a protein's embrace.

William L Jorgensen.   

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Year:  2010        PMID： 20596009     DOI： 10.1038/466042a

Source DB:  PubMed          Journal:  Nature        ISSN： 0028-0836            Impact factor:   49.962


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  5 in total

1.  Single-molecule pulling simulations can discern active from inactive enzyme inhibitors.

Authors:  Francesco Colizzi; Remo Perozzo; Leonardo Scapozza; Maurizio Recanatini; Andrea Cavalli
Journal:  J Am Chem Soc       Date:  2010-06-02       Impact factor: 15.419

2.  Inhibition of Plasmodium falciparum fatty acid biosynthesis: evaluation of FabG, FabZ, and FabI as drug targets for flavonoids.

Authors:  Deniz Tasdemir; Gabriela Lack; Reto Brun; Peter Rüedi; Leonardo Scapozza; Remo Perozzo
Journal:  J Med Chem       Date:  2006-06-01       Impact factor: 7.446

Review 3.  Single-molecule experiments in vitro and in silico.

Authors:  Marcos Sotomayor; Klaus Schulten
Journal:  Science       Date:  2007-05-25       Impact factor: 47.728

Review 4.  Computations of standard binding free energies with molecular dynamics simulations.

Authors:  Yuqing Deng; Benoît Roux
Journal:  J Phys Chem B       Date:  2009-02-26       Impact factor: 2.991

Review 5.  Efficient drug lead discovery and optimization.

Authors:  William L Jorgensen
Journal:  Acc Chem Res       Date:  2009-06-16       Impact factor: 22.384
  5 in total
  11 in total

1.  Virtual screening using molecular simulations.

Authors:  Tianyi Yang; Johnny C Wu; Chunli Yan; Yuanfeng Wang; Ray Luo; Michael B Gonzales; Kevin N Dalby; Pengyu Ren
Journal:  Proteins       Date:  2011-04-12

Review 2.  Computational methods in drug discovery.

Authors:  Gregory Sliwoski; Sandeepkumar Kothiwale; Jens Meiler; Edward W Lowe
Journal:  Pharmacol Rev       Date:  2013-12-31       Impact factor: 25.468

3.  Modeling bioconcentration factor (BCF) using mechanistically interpretable descriptors computed from open source tool "PaDEL-Descriptor".

Authors:  Subrata Pramanik; Kunal Roy
Journal:  Environ Sci Pollut Res Int       Date:  2013-10-30       Impact factor: 4.223

4.  Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations.

Authors:  Mauro Lapelosa; Emilio Gallicchio; Ronald M Levy
Journal:  J Chem Theory Comput       Date:  2012-01-10       Impact factor: 6.006

5.  Conformational contribution to thermodynamics of binding in protein-peptide complexes through microscopic simulation.

Authors:  Amit Das; J Chakrabarti; Mahua Ghosh
Journal:  Biophys J       Date:  2013-03-19       Impact factor: 4.033

6.  Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process.

Authors:  Lauren Wickstrom; Peng He; Emilio Gallicchio; Ronald M Levy
Journal:  J Chem Theory Comput       Date:  2013-07-09       Impact factor: 6.006

7.  Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2.

Authors:  Kara J Cutrona; Ana S Newton; Stefan G Krimmer; Julian Tirado-Rives; William L Jorgensen
Journal:  J Chem Inf Model       Date:  2020-05-27       Impact factor: 4.956

8.  Lead discovery and in silico 3D structure modeling of tumorigenic FAM72A (p17).

Authors:  Subrata Pramanik; Arne Kutzner; Klaus Heese
Journal:  Tumour Biol       Date:  2014-09-20

9.  Characterizing the conformational landscape of MDM2-binding p53 peptides using Molecular Dynamics simulations.

Authors:  Shilpa Yadahalli; Jianguo Li; David P Lane; Shachi Gosavi; Chandra S Verma
Journal:  Sci Rep       Date:  2017-11-15       Impact factor: 4.379

10.  A Self-Adaptive Steered Molecular Dynamics Method Based on Minimization of Stretching Force Reveals the Binding Affinity of Protein-Ligand Complexes.

Authors:  Junfeng Gu; Hongxia Li; Xicheng Wang
Journal:  Molecules       Date:  2015-10-22       Impact factor: 4.411
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