A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

scientific article published on 23 November 2015

A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/jcisd/VuongNL15
P356DOI10.1021/ACS.JCIM.5B00386
P698PubMed publication ID26595261

P50authorQuan Van VuongQ61357874
Mai Suan LiQ73440062
P2093author name stringTin Trung Nguyen
P2860cites workMOLE 2.0: advanced approach for analysis of biomacromolecular channelsQ27703086
P433issue12
P921main subjectbinding pocketQ61659196
P304page(s)2731-2738
P577publication date2015-11-23
P1433published inJournal of Chemical Information and ModelingQ3007982
P1476titleA New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics
P478volume55

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cites work (P2860)
Q58719254Bridging Molecular Docking to Molecular Dynamics in Exploring Ligand-Protein Recognition Process: An Overview
Q36100810Discovery of DNA dyes Hoechst 34580 and 33342 as good candidates for inhibiting amyloid beta formation: in silico and in vitro study.
Q54204524Erythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins.
Q51424810Fast and accurate determination of the relative binding affinities of small compounds to HIV-1 protease using non-equilibrium work.
Q53029630Ligand binding to anti-cancer target CD44 investigated by molecular simulations.
Q93202753Prospects of multitarget drug designing strategies by linking molecular docking and molecular dynamics to explore the protein-ligand recognition process
Q39152860Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors
Q58697433Role of Resultant Dipole Moment in Mechanical Dissociation of Biological Complexes
Q92432492Understanding Effects of PAMAM Dendrimer Size and Surface Chemistry on Serum Protein Binding with Discrete Molecular Dynamics Simulations

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