Literature DB >> 21674810

Small molecule binding to proteins: affinity and binding/unbinding dynamics from atomistic simulations.

Danzhi Huang1, Amedeo Caflisch.   

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Year:  2011        PMID: 21674810     DOI: 10.1002/cmdc.201100237

Source DB:  PubMed          Journal:  ChemMedChem        ISSN: 1860-7179            Impact factor:   3.466


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  8 in total

1.  Peptide Binding to a PDZ Domain by Electrostatic Steering via Nonnative Salt Bridges.

Authors:  Nicolas Blöchliger; Min Xu; Amedeo Caflisch
Journal:  Biophys J       Date:  2015-05-05       Impact factor: 4.033

Review 2.  Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics.

Authors:  Phani Ghanakota; Heather A Carlson
Journal:  J Med Chem       Date:  2016-08-17       Impact factor: 7.446

3.  Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations.

Authors:  Phani Ghanakota; Debarati DasGupta; Heather A Carlson
Journal:  J Chem Inf Model       Date:  2019-05-02       Impact factor: 4.956

4.  Application of Site-Identification by Ligand Competitive Saturation in Computer-Aided Drug Design.

Authors:  Himanshu Goel; Anthony Hazel; Wenbo Yu; Sunhwan Jo; Alexander D MacKerell
Journal:  New J Chem       Date:  2021-11-29       Impact factor: 3.591

5.  Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of G protein signaling 4.

Authors:  Wallace K B Chan; Debarati DasGupta; Heather A Carlson; John R Traynor
Journal:  J Comput Chem       Date:  2021-09-07       Impact factor: 3.672

6.  Micellar Composition Affects Lipid Accretion Kinetics in Molecular Dynamics Simulations: Support for Lipid Network Reproduction.

Authors:  Amit Kahana; Doron Lancet; Zoltan Palmai
Journal:  Life (Basel)       Date:  2022-06-24

7.  pMD-Membrane: A Method for Ligand Binding Site Identification in Membrane-Bound Proteins.

Authors:  Priyanka Prakash; Abdallah Sayyed-Ahmad; Alemayehu A Gorfe
Journal:  PLoS Comput Biol       Date:  2015-10-27       Impact factor: 4.475

Review 8.  Current Strategies and Applications for Precision Drug Design.

Authors:  Chen Wang; Pan Xu; Luyu Zhang; Jing Huang; Kongkai Zhu; Cheng Luo
Journal:  Front Pharmacol       Date:  2018-07-18       Impact factor: 5.810

  8 in total

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