Insights into molecular interactions between CaM and its inhibitors from molecular dynamics simulations and experimental data

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(2018)   CHEMBIOCHEM

Molecular Recognition and Ligand Association

(2013) Riccardo Baron et al.   Annual Review of Physical Chemistry

Molecular Dynamics Simulations of Scorpion Toxin Recognition by the Ca2+-Activated Potassium Channel KCa3.1

(2013) Rong Chen et al.   BIOPHYSICAL JOURNAL

Flexibility of the Bacterial Chaperone Trigger Factor in Microsecond-Timescale Molecular Dynamics Simulations

(2013) Andrew S. Thomas et al.   BIOPHYSICAL JOURNAL

Calmodulin Inhibitors fromAspergillus stromatoides

(2013) Martín González-Andrade et al.   CHEMISTRY & BIODIVERSITY

Insight into the structural mechanism for PKBα allosteric inhibition by molecular dynamics simulations and free energy calculations

(2013) Shi-Feng Chen et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Coupled Flexibility Change in Cytochrome P450cam Substrate Binding Determined by Neutron Scattering, NMR, and Molecular Dynamics Simulation

(2012) Yinglong Miao et al.   BIOPHYSICAL JOURNAL

Development of the Fluorescent BiosensorhCalmodulin (hCaM)L39C-monobromobimane(mBBr)/V91C-mBBr, a Novel Tool for Discovering New Calmodulin Inhibitors and Detecting Calcium

(2011) Martín González-Andrade et al.   JOURNAL OF MEDICINAL CHEMISTRY

Predicting Inactive Conformations of Protein Kinases Using Active Structures: Conformational Selection of Type-II Inhibitors

(2011) Min Xu et al.   PLoS One

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Fluorescence, circular dichroism, NMR, and docking studies of the interaction of the alkaloid malbrancheamide with calmodulin

(2010) Mario Figueroa et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

An alternative assay to discover potential calmodulin inhibitors using a human fluorophore-labeled CaM protein

(2009) Martín González-Andrade et al.   ANALYTICAL BIOCHEMISTRY

Bridge water mediates nevirapine binding to wild type and Y181C HIV-1 reverse transcriptase—Evidence from molecular dynamics simulations and MM-PBSA calculations

(2009) Witcha Treesuwan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Single-molecule force spectroscopy distinguishes target binding modes of calmodulin

(2009) J. P. Junker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The conformational plasticity of calmodulin upon calcium complexation gives a model of its interaction with the oedema factor of Bacillus anthracis

(2008) Elodie Laine et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS