Computational insights into the binding of IN17 inhibitors to MELK

Elucidating the Phosphate Binding Mode of Phosphate-Binding Protein: The Critical Effect of Buffer Solution

(2018) Rui Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs

(2017) Matthew Harger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies

(2017) Zied Gaieb et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The target landscape of clinical kinase drugs

(2017) Susan Klaeger et al.   SCIENCE

Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field

(2016) David R. Bell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mitotic MELK-eIF4B signaling controls protein synthesis and tumor cell survival

(2016) Yubao Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

OTSSP167 Abrogates Mitotic Checkpoint through Inhibiting Multiple Mitotic Kinases

(2016) Wenbin Ji et al.   PLoS One

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

(2015) Chad W. Hopkins et al.   Journal of Chemical Theory and Computation

Development of an orally-administrative MELK-targeting inhibitor that suppresses the growth of various types of human cancer

(2015) Suyoun Chung et al.   Oncotarget

Preclinical efficacy of maternal embryonic leucine-zipper kinase (MELK) inhibition in acute myeloid leukemia

(2015) Houda Alachkar et al.   Oncotarget

Hydration Free Energy from Orthogonal Space Random Walk and Polarizable Force Field

(2014) Jayvee R. Abella et al.   Journal of Chemical Theory and Computation

Maternal Embryonic Leucine Zipper Kinase: Key Kinase for Stem Cell Phenotype in Glioma and Other Cancers

(2014) R. Ganguly et al.   MOLECULAR CANCER THERAPEUTICS

Efficacy and Safety of Nintedanib in Idiopathic Pulmonary Fibrosis

(2014) Luca Richeldi et al.   NEW ENGLAND JOURNAL OF MEDICINE

Erratum: Meta-analysis of the global gene expression profile of triple-negative breast cancer identifies genes for the prognostication and treatment of aggressive breast cancer

(2014) F Al-Ejeh et al.   Oncogenesis

Structural Insight into Maternal Embryonic Leucine Zipper Kinase (MELK) Conformation and Inhibition toward Structure-Based Drug Design

(2013) Giulia Canevari et al.   BIOCHEMISTRY

MELK inhibitor, novel molecular targeted therapeutics for human cancer stem cells

(2013) Suyoun Chung et al.   CELL CYCLE

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Network-based approach identified cell cycle genes as predictor of overall survival in lung adenocarcinoma patients

(2013) Yafei Li et al.   LUNG CANCER

Structural Basis for the Regulation of Maternal Embryonic Leucine Zipper Kinase

(2013) Lu-Sha Cao et al.   PLoS One

MELK-Dependent FOXM1 Phosphorylation is Essential for Proliferation of Glioma Stem Cells

(2013) Kaushal Joshi et al.   STEM CELLS

Tumor-Specific Activation of the C-JUN/MELK Pathway Regulates Glioma Stem Cell Growth in a p53-Dependent Manner

(2013) Chunyu Gu et al.   STEM CELLS

Molecular features of triple negative breast cancer cells by genome-wide gene expression profiling analysis

(2012) MASATO KOMATSU et al.   INTERNATIONAL JOURNAL OF ONCOLOGY

Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential

(2012) Jiajing Zhang et al.   Journal of Chemical Theory and Computation

The Structure, Thermodynamics, and Solubility of Organic Crystals from Simulation with a Polarizable Force Field

(2012) Michael J. Schnieders et al.   Journal of Chemical Theory and Computation

The maternal embryonic leucine zipper kinase (MELK) is upregulated in high-grade prostate cancer

(2012) Ruprecht Kuner et al.   JOURNAL OF MOLECULAR MEDICINE-JMM

Probing the Effect of Conformational Constraint on Phosphorylated Ligand Binding to an SH2 Domain Using Polarizable Force Field Simulations

(2012) Yue Shi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Automation of AMOEBA polarizable force field parameterization for small molecules

(2012) Johnny C. Wu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery

(2011) Roman A. Laskowski et al.   Journal of Chemical Information and Modeling

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

(2010) Johnny C. Wu et al.   Journal of Chemical Theory and Computation

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Histone H3 Thr-3 Phosphorylation by Haspin Positions Aurora B at Centromeres in Mitosis

(2010) Fangwei Wang et al.   SCIENCE

Trypsin-ligand binding free energies from explicit and implicit solvent simulations with polarizable potential

(2009) Dian Jiao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

BIBF 1120: Triple Angiokinase Inhibitor with Sustained Receptor Blockade and Good Antitumor Efficacy

(2008) F. Hilberg et al.   CANCER RESEARCH

Calculation of protein-ligand binding free energy by using a polarizable potential

(2008) D. Jiao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA