Insight into the interactive residues between two domains of human somatic Angiotensin-converting enzyme and Angiotensin II by MM-PBSA calculation and steered molecular dynamics simulation

Synthesis and Biological Evaluation of 2-Substituted-5-(4-nitrophenylsulfonamido)benzoxazoles as Human GST P1-1 Inhibitors, and Description of the Binding Site Features

(2014) Tuğba Ertan-Bolelli et al.   ChemMedChem

Effect of mutation at the interface of Trp-repressor dimeric protein: a steered molecular dynamics simulation

(2013) German Miño et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

Molecular insight into the inhibition mechanism of cyrtominetin to α-hemolysin by molecular dynamics simulation

(2013) Xiaodi Niu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Crystal structures of highly specific phosphinic tripeptide enantiomers in complex with the angiotensin-I converting enzyme

(2013) Geoffrey Masuyer et al.   FEBS Journal

Identification of a novel angiotensin-I converting enzyme inhibitory peptide from ostrich egg white and studying its interactions with the enzyme

(2013) Hamid Tanzadehpanah et al.   Innovative Food Science & Emerging Technologies

Molecular and Thermodynamic Mechanisms of the Chloride-dependent Human Angiotensin-I-converting Enzyme (ACE)

(2013) Christopher J. Yates et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

How to Improve Docking Accuracy of AutoDock4.2: A Case Study Using Different Electrostatic Potentials

(2012) Xuben Hou et al.   Journal of Chemical Information and Modeling

Molecular Modeling to Provide Insight into the Substrate Binding and Catalytic Mechanism of Human Biliverdin-IXα Reductase

(2012) Gang Fu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase

(2012) Ji-Long Zhang et al.   PLoS One

Molecular recognition and regulation of human angiotensin-I converting enzyme (ACE) activity by natural inhibitory peptides

(2012) Geoffrey Masuyer et al.   Scientific Reports

Novel mechanism of inhibition of human angiotensin-I-converting enzyme (ACE) by a highly specific phosphinic tripeptide

(2011) Mohd Akif et al.   BIOCHEMICAL JOURNAL

Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies

(2011) Xuemei Wang et al.   Journal of Chemical Information and Modeling

A Computational Approach to the Study of the Binding Mode of Dual ACE/NEP Inhibitors

(2010) Nikolaos Dimitropoulos et al.   Journal of Chemical Information and Modeling

Crystal molecular dynamics simulations to speed up MM/PB(GB)SA evaluation of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-N

(2010) Ivan I. Vorontsov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Insight into the Dynamic Interaction of Different Carbohydrates with Human Surfactant Protein D: Molecular Dynamics Simulations

(2010) Jilong Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Angiotensin I converting enzyme (ACE) inhibitory activity and antihypertensive effect of fermented milk

(2009) Anne Pihlanto et al.   INTERNATIONAL DAIRY JOURNAL

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Probing the Basis of Domain-Dependent Inhibition Using Novel Ketone Inhibitors of Angiotensin-Converting Enzyme†‡

(2008) Jean M. Watermeyer et al.   BIOCHEMISTRY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation