Ligand binding to anti-cancer target CD44 investigated by molecular simulations

A New Method for Navigating Optimal Direction for Pulling Ligand from Binding Pocket: Application to Ranking Binding Affinity by Steered Molecular Dynamics

(2015) Quan Van Vuong et al.   Journal of Chemical Information and Modeling

Revealing the Mechanisms of Protein Disorder and N-Glycosylation in CD44-Hyaluronan Binding Using Molecular Simulation

(2015) Olgun Guvench   Frontiers in Immunology

In Silico Screening for Potent Inhibitors against the NS3/4A Protease of Hepatitis C Virus

(2014) Arthitaya Meeprasert et al.   CURRENT PHARMACEUTICAL DESIGN

CD44 Receptor Unfolding Enhances Binding by Freeing Basic Amino Acids to Contact Carbohydrate Ligand

(2013) Amanda J. Favreau et al.   BIOPHYSICAL JOURNAL

Steered Molecular Dynamics-A Promising Tool for Drug Design

(2013) Mai Suan Li et al.   Current Bioinformatics

Breast cancer stem cells: an update

(2013) Jabed Iqbal et al.   JOURNAL OF CLINICAL PATHOLOGY

Natural Products: Promising Resources for Cancer Drug Discovery

(2012) Susmita Mondal et al.   Anti-Cancer Agents in Medicinal Chemistry

Restricted dynamics of water around a protein–carbohydrate complex: Computer simulation studies

(2012) Madhurima Jana et al.   JOURNAL OF CHEMICAL PHYSICS

Conformational flexibility of a protein–carbohydrate complex and the structure and ordering of surrounding water

(2012) Madhurima Jana et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CAVER 3.0: A Tool for the Analysis of Transport Pathways in Dynamic Protein Structures

(2012) Eva Chovancova et al.   PLoS Computational Biology

Neuraminidase inhibitor R-125489 – A promising drug for treating influenza virus: Steered molecular dynamics approach

(2011) Binh Khanh Mai et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Biomarkers for breast cancer stem cells: the challenges ahead

(2011) Yesim Gökmen-Polar et al.   Biomarkers in Medicine

Study of Tamiflu Sensitivity to Variants of A/H5N1 Virus Using Different Force Fields

(2011) Trang Truc Nguyen et al.   Journal of Chemical Information and Modeling

Docking glycosaminoglycans to proteins: analysis of solvent inclusion

(2011) Sergey A. Samsonov et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Mechanism of Binding Site Conformational Switching in the CD44–Hyaluronan Protein–Carbohydrate Binding Interaction

(2011) Francis W. Jamison et al.   JOURNAL OF MOLECULAR BIOLOGY

Interactions between CD44 protein and hyaluronan: insights from the computational study

(2011) Wojciech Plazinski et al.   Molecular BioSystems

TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico

(2011) Calvin Yu-Chian Chen   PLoS One

Downregulation of CD44 reduces doxorubicin resistance of CD44+CD24- breast cancer cells

(2011) Pham Van Phuc et al.   OncoTargets and Therapy

Top Leads for Swine Influenza A/H1N1 Virus Revealed by Steered Molecular Dynamics Approach

(2010) Binh Khanh Mai et al.   Journal of Chemical Information and Modeling

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

Single-Molecule Pulling Simulations Can Discern Active from Inactive Enzyme Inhibitors

(2010) Francesco Colizzi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

(2009) Giovanni Bussi et al.   JOURNAL OF CHEMICAL PHYSICS

The impact of natural products upon modern drug discovery

(2008) A Ganesan   CURRENT OPINION IN CHEMICAL BIOLOGY