Literature DB >> 23283700

Dissecting the hydrophobic effect on the molecular level: the role of water, enthalpy, and entropy in ligand binding to thermolysin.

Adam Biela1, Nader N Nasief, Michael Betz, Andreas Heine, David Hangauer, Gerhard Klebe.   

Abstract

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Year:  2013        PMID： 23283700     DOI： 10.1002/anie.201208561

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  26 in total

Review 1.  Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data.

Authors:  Stefan G Krimmer; Gerhard Klebe
Journal:  J Comput Aided Mol Des       Date:  2015-09-16       Impact factor: 3.686

2.  Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.

Authors:  Kamran Haider; Lauren Wickstrom; Steven Ramsey; Michael K Gilson; Tom Kurtzman
Journal:  J Phys Chem B       Date:  2016-06-02       Impact factor: 2.991

Review 3.  Applying thermodynamic profiling in lead finding and optimization.

Authors:  Gerhard Klebe
Journal:  Nat Rev Drug Discov       Date:  2015-01-23       Impact factor: 84.694

4.  FGFR1 Kinase Inhibitors: Close Regioisomers Adopt Divergent Binding Modes and Display Distinct Biophysical Signatures.

Authors:  Tobias Klein; Julie Tucker; Geoffrey A Holdgate; Richard A Norman; Alexander L Breeze
Journal:  ACS Med Chem Lett       Date:  2013-12-06       Impact factor: 4.345

Review 5.  Thermodynamics and solvent linkage of macromolecule-ligand interactions.

Authors:  Michael R Duff; Elizabeth E Howell
Journal:  Methods       Date:  2014-11-21       Impact factor: 3.608

6.  Biophysical Characterization of a Disabled Double Mutant of Soybean Lipoxygenase: The "Undoing" of Precise Substrate Positioning Relative to Metal Cofactor and an Identified Dynamical Network.

Authors:  Shenshen Hu; Adam R Offenbacher; Erin M Thompson; Christine L Gee; Jarett Wilcoxen; Cody A M Carr; Daniil M Prigozhin; Vanessa Yang; Tom Alber; R David Britt; James S Fraser; Judith P Klinman
Journal:  J Am Chem Soc       Date:  2019-01-15       Impact factor: 15.419

7.  A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.

Authors:  Rajat Kumar Pal; Kamran Haider; Divya Kaur; William Flynn; Junchao Xia; Ronald M Levy; Tetiana Taran; Lauren Wickstrom; Tom Kurtzman; Emilio Gallicchio
Journal:  J Comput Aided Mol Des       Date:  2016-09-30       Impact factor: 3.686

8.  Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.

Authors:  Kamran Haider; Anthony Cruz; Steven Ramsey; Michael K Gilson; Tom Kurtzman
Journal:  J Chem Theory Comput       Date:  2017-12-08       Impact factor: 6.006

9.  Protein-Ligand Interactions: Thermodynamic Effects Associated with Increasing the Length of an Alkyl Chain.

Authors:  James M Myslinski; John H Clements; John E Delorbe; Stephen F Martin
Journal:  ACS Med Chem Lett       Date:  2013-11-14       Impact factor: 4.345

10.  Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin.

Authors:  Peng He; Sheila Sarkar; Emilio Gallicchio; Tom Kurtzman; Lauren Wickstrom
Journal:  J Phys Chem B       Date:  2019-10-01       Impact factor: 2.991
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