Structural investigations into the binding mode of novel neolignans Cmp10 and Cmp19 microtubule stabilizers byin silicomolecular docking, molecular dynamics, and binding free energy calculations

Molecular docking based virtual screening of natural compounds as potential BACE1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis

(2015) Akhil Kumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular Mechanism of Viral Resistance to a Potent Non-nucleoside Inhibitor Unveiled by Molecular Simulations

(2014) Shailendra Asthana et al.   BIOCHEMISTRY

Probing the Binding Mechanism of Mnk Inhibitors by Docking and Molecular Dynamics Simulations

(2014) Srinivasaraghavan Kannan et al.   BIOCHEMISTRY

Synthesis of neolignans as microtubule stabilisers

(2014) B. Sathish Kumar et al.   BIOORGANIC & MEDICINAL CHEMISTRY

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Exploration of the binding mode between (−)-zampanolide and tubulin using docking and molecular dynamics simulation

(2014) Si-Yan Liao et al.   JOURNAL OF MOLECULAR MODELING

The Binding Sites of Microtubule-Stabilizing Agents

(2013) Jessica J. Field et al.   CHEMISTRY & BIOLOGY

In silico study on multidrug resistance conferred by I223R/H275Y double mutant neuraminidase

(2013) Hua Tan et al.   Molecular BioSystems

Docking and molecular dynamics studies of peptide inhibitors of ornithine decarboxylase: a rate-limiting enzyme for the metabolism ofFusarium solani

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

Understanding the Basis of Drug Resistance of the Mutants of αβ-Tubulin Dimer via Molecular Dynamics Simulations

(2012) Kathiresan Natarajan et al.   PLoS One

Insights into the Interaction of Discodermolide and Docetaxel with Tubulin. Mapping the Binding Sites of Microtubule-Stabilizing Agents by Using an Integrated NMR and Computational Approach

(2011) Angeles Canales et al.   ACS Chemical Biology

Bioactive Lignans from the Rhizomes ofAcorus gramineus

(2011) Ki Hyun Kim et al.   JOURNAL OF NATURAL PRODUCTS

Structural Basis of Interprotofilament Interaction and Lateral Deformation of Microtubules

(2010) Haixin Sui et al.   STRUCTURE

Solvent accessible surface area approximations for rapid and accurate protein structure prediction

(2009) Elizabeth Durham et al.   JOURNAL OF MOLECULAR MODELING

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

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