Computational modeling of human coreceptor CCR5 antagonist as a HIV-1 entry inhibitor: using an integrated homology modeling, docking, and membrane molecular dynamics simulation analysis approach

Computational Anti-AIDS Drug Design Based on the Analysis of the Specific Interactions Between Immunophilins and the HIV-1 gp120 V3 Loop. Application to the FK506-Binding Protein

(2012) Alexander M. Andrianov   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational Model of the HIV-1 Subtype A V3 Loop: Study on the Conformational Mobility for Structure-Based Anti-AIDS Drug Design

(2012) Alexander M. Andrianov et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Homology Modeling and Docking Studies of Human Bcl-2L10 Protein

(2012) K. Bhargavi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Design of New Chemotherapeutics Against the Deadly Anthrax Disease. Docking and Molecular Dynamics studies of Inhibitors Containing Pyrrolidine and Riboamidrazone Rings on Nucleoside Hydrolase fromBacillus anthracis

(2012) Ana P. Guimarães et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular Modeling Studies ofYersinia pestisDihydrofolate Reductase

(2012) Aline A. Oliveira et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular Dynamics Simulations onPars Intercerebralis MajorPeptide-C (PMP-C) Reveal the Role of Glycosylation and Disulfide Bonds in its Enhanced Structural Stability and Function

(2012) Sandeep Kaushik et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural Insights from Binding Poses of CCR2 and CCR5 with Clinically Important Antagonists: A Combined In Silico Study

(2012) Gugan Kothandan et al.   PLoS One

Binding Site Analysis of CCR2 Through In Silico Methodologies: Docking, CoMFA, and CoMSIA

(2011) Gugan Kothandan et al.   Chemical Biology & Drug Design

Prospective CCR5 Small Molecule Antagonist Compound Design Using a Combined Mutagenesis/Modeling Approach

(2011) Markus Metz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular modeling of the Toxoplasma gondii adenosine kinase inhibitors

(2011) Elaine F. F. da Cunha et al.   MEDICINAL CHEMISTRY RESEARCH

Homology modeling of human CCR5 and analysis of its binding properties through molecular docking and molecular dynamics simulation

(2010) Mohsen Shahlaei et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Ligand Based CoMFA, CoMSIA and HQSAR Analysis of CCR5 Antagonists

(2010) Changdev G. Gadhe et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies

(2010) Justin A. Lemkul et al.   Journal of Chemical Information and Modeling

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

Biological Profiling of Anti-HIV Agents and Insight into CCR5 Antagonist Binding Using in silico Techniques

(2009) Antonio Carrieri et al.   ChemMedChem

Comparative Docking Study of Anibamine as the First Natural Product CCR5 Antagonist in CCR5 Homology Models

(2009) Guo Li et al.   Journal of Chemical Information and Modeling

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

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

Binding modes of CCR5-targetting HIV entry inhibitors: Partial and full antagonists

(2008) Ting Wang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Expanding GPCR homology model binding sites via a balloon potential: A molecular dynamics refinement approach

(2008) S. Roy Kimura et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation