A Docking Study Using Atomistic Conformers Generated via Elastic Network Model for Cyclosporin A/Cyclophilin A Complex (original) (raw)

Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States

Markus Blatter

Journal of Chemical Information and Modeling, 2016

View PDFchevron_right

Homology modeling, molecular dynamic simulation and docking studies of cyclin dependent kinase 1

Suseela Lanka

Journal of Molecular Modeling, 2010

View PDFchevron_right

The MPSim-Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals

William Goddard

Journal of Computational Chemistry, 2004

View PDFchevron_right

New docking CFF91 parameters specific for cyclodextrin inclusion complexes

Paola Mura

Chemical Physics Letters, 2003

View PDFchevron_right

An Integrated Docking Pipeline for the Prediction of Large-Scale Protein-Protein Interactions

Kamal Kumar

2010 DoD High Performance Computing Modernization Program Users Group Conference, 2010

View PDFchevron_right

Flexible protein–ligand docking by global energy optimization in internal coordinates

maxim totrov

Proteins: Structure, Function, and Genetics, 1997

View PDFchevron_right

Structural basis for the cyclophilin A binding affinity and immunosuppressive potency of E -ISA247 (voclosporin)

Ralf Thoma

Acta Crystallographica Section D Biological Crystallography, 2011

View PDFchevron_right

Soft protein-protein docking in internal coordinates

maxim totrov

Protein Science, 2009

View PDFchevron_right

Spatial structure of cyclosporin A and insight into its flexibility

Vladimir V. Klochkov

Journal of Molecular Structure, 2013

View PDFchevron_right

Structural elements pertinent to the interaction of cyclosporin a with its specific receptor protein, cyclophilin

Ian Armitage

Biochemical Pharmacology, 1990

View PDFchevron_right

Interaction of cyclosporin A and two cyclosporin analogs with cyclophilin: relationship between structure and binding

Marc van regenmortel

Journal of chromatography. B, Biomedical applications, 1994

View PDFchevron_right

The Performance of Several Docking Programs at Reproducing Protein–Macrolide-Like Crystal Structures

Alejandro Castro Alvarez

Molecules, 2017

View PDFchevron_right

Solubilization of cyclosporin A

Yingqing Ran

AAPS PharmSciTech, 2001

View PDFchevron_right

Molecular Dynamic Simulation and Docking of Cyclophilin A Mutants with its Potential Inhibitors

JCBR jcbr

Journal of Clinical and Basic Research (JCBR), 2021

View PDFchevron_right

Flexible Protein-Protein Docking

Martin Zacharias

InTech eBooks, 2011

View PDFchevron_right

Molecular dynamics simulations of cyclosporin A: The crystal structure and dynamic modelling of a structure in apolar solution based on NMR data

Horst Kessler

Journal of Computer-Aided Molecular Design, 1987

View PDFchevron_right

Protein Docking and Drug Design

Dr. Abhijit Datta

Biotechnology, 2019

View PDFchevron_right

Complexation and medium effects on the conformation of cyclosporin A studied by NMR spectroscopy and molecular dynamics calculations

Horst Kessler

Biochemical Pharmacology, 1990

View PDFchevron_right

Protein-ligand Docking: A Review of Recent Advances and Future Perspectives

Josepa Salvado

Current Pharmaceutical Analysis, 2008

View PDFchevron_right

Four-Dimensional Docking: A Fast and Accurate Account of Discrete Receptor Flexibility in Ligand Docking

maxim totrov

Journal of Medicinal Chemistry, 2009

View PDFchevron_right

Ligand-protein docking studies of potential HIV-1 drug compounds using the algorithm FlexX

George Patargias

Analytical and Bioanalytical Chemistry, 2010

View PDFchevron_right

The ClusPro web server for protein–protein docking

Sandor Vajda

Nature Protocols, 2017

View PDFchevron_right

Design and Synthesis of Conformationally Constrained Cyclophilin Inhibitors Showing a Cyclosporin‐A Phenotype in C. elegans

Perdita Barran

…, 2011

View PDFchevron_right

Insights Into Cecropin-Membrane Interaction Mechanism Given by Molecular Dynamics Simulations

Petruta R. Alexandru

View PDFchevron_right

PRUNE and PROBE--two modular web services for protein-protein docking

Debnath Pal

Nucleic Acids Research, 2011

View PDFchevron_right

A Multidomain Flexible Docking Approach to Deal with Large Conformational Changes in the Modeling of Biomolecular Complexes

ezgi karaca

Structure, 2011

View PDFchevron_right

Crystal structures of cyclophilin A complexed with cyclosporin A and N-methyl-4-[(E)-2-butenyl]-4,4-dimethylthreonine cyclosporin A

Hengming Ke

Structure, 1994

View PDFchevron_right

Dockomatic - automated ligand creation and docking

Reed Jacob

BMC Research Notes, 2010

View PDFchevron_right

Protein-Ligand Docking with Two-Scale Receptor Dynamics and QM/MM Potential

Bogdan Lesyng

View PDFchevron_right

Characterization of folding cores in the cyclophilin a-cyclosporin a complex

Stephen Wells

Biophysical journal, 2015

View PDFchevron_right

Protein structure-based drug design: from docking to molecular dynamics Paweł Sled z and Amedeo Caflisch

Yuying Huang

View PDFchevron_right

Molecular docking simulations on a combined desktop and service grid infrastructure

Gabor Terstyanszky

View PDFchevron_right

Coordination topology and stability for the native and binding conformers of chymotrypsin inhibitor 2

Canan Atilgan

Proteins: Structure, Function, and Genetics, 2001

View PDFchevron_right

Basics, types and applications of molecular docking: A review

Keval Raval

IP International Journal of Comprehensive and Advanced Pharmacology, 2022

View PDFchevron_right

Enzymatic and structural characterization of non-peptide ligand–cyclophilin complexes

George Kontopidis

Acta Crystallographica Section D-biological Crystallography, 2004

View PDFchevron_right