UNDERSTANDING THE MOLECULAR MECHANISM OF BINDING MODES OF AURORA A INHIBITORS BY LONG TIME SCALE GPU DYNAMICS

Exploring the Proton Conductance and Drug Resistance of BM2 Channel through Molecular Dynamics Simulations and Free Energy Calculations at Different pH Conditions

(2013) Yuxin Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Structural-Based Strategy for Recognition of Transcription Factor Binding Sites

(2013) Beisi Xu et al.   PLoS One

Long Time Scale GPU Dynamics Reveal the Mechanism of Drug Resistance of the Dual Mutant I223R/H275Y Neuraminidase from H1N1-2009 Influenza Virus

(2012) Christopher J. Woods et al.   BIOCHEMISTRY

Aurora A kinase (AURKA) in normal and pathological cell division

(2012) Anna S. Nikonova et al.   CELLULAR AND MOLECULAR LIFE SCIENCES

SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations

(2012) Scott Le Grand et al.   COMPUTER PHYSICS COMMUNICATIONS

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

(2012) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

MOLECULAR MODELING OF THE INTERACTIONS BETWEEN HISTONE DEACETYLASE 8 AND INHIBITORS

(2012) DAWEI HUANG et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

HOMOLOGY MODELING AND SUBSTRATE BINDING STUDY OF HUMAN KYNURENINE AMINOTRANSFERASE III

(2012) YU XU et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

COMPUTATIONAL STUDIES OF SQUALENE SYNTHASE FROM PANAX GINSENG: HOMOLOGY MODELING, DOCKING STUDY AND VIRTUAL SCREENING FOR A NEW INHIBITOR

(2012) DONGLING ZHAN et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

ELECTRON TRANSFER THROUGH NON-HYDROGEN AND HYDROGEN BONDED INTERMOLECULAR TUNNEL JUNCTIONS: A COMPUTATIONAL STUDY

(2012) MOUSUMI DAS   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

THEORETICAL STUDY ON CUI-CATALYZED LIGAND-FREE N-ARYLATION OF IMIDAZOLE WITH BROMOBENZENE

(2012) HAN GUO et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

A COMPARATIVE STUDY ON INTERMOLECULAR HYDROGEN BOND INTERACTIONS IN MOLECULAR DIMERS USING DIFFERENT LEVELS OF COMPUTATIONAL METHODS

(2012) CUIHONG WANG et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM

(2012) HUI YU et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Ashwagandha Derived Withanone Targets TPX2-Aurora A Complex: Computational and Experimental Evidence to its Anticancer Activity

(2012) Abhinav Grover et al.   PLoS One

What Is the Role of Motif D in the Nucleotide Incorporation Catalyzed by the RNA-dependent RNA Polymerase from Poliovirus?

(2012) Hujun Shen et al.   PLoS Computational Biology

Assessing Protein Kinase Selectivity with Molecular Dynamics and MM-PBSA Binding Free Energy Calculations

(2011) Elena Muzzioli et al.   Chemical Biology & Drug Design

Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent

(2011) Jinan Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent

(2011) Johnny Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Fast and accurate computation schemes for evaluating vibrational entropy of proteins

(2011) Beisi Xu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The molecular mechanism studies of chirality effect of PHA-739358 on Aurora kinase A by molecular dynamics simulation and free energy calculations

(2011) Yuanhua Cheng et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis

(2011) Hui-xiao Zhang et al.   JOURNAL OF MOLECULAR MODELING

Aurora-A kinase inhibitor scaffolds and binding modes

(2010) Aixia Yan et al.   DRUG DISCOVERY TODAY

Discovery and Development of Aurora Kinase Inhibitors as Anticancer Agents

(2009) John R. Pollard et al.   JOURNAL OF MEDICINAL CHEMISTRY

COMPUTATIONAL STUDY FOR BINDING OF OSCILLARIN TO HUMAN α-THROMBIN

(2009) EMILIA L. WU et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Design, synthesis and selection of DNA-encoded small-molecule libraries

(2009) Matthew A Clark et al.   Nature Chemical Biology

DESIGN OF HYBRID INHIBITORS TO HIV-1 PROTEASE

(2008) DA W. ZHANG et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Molecular docking/dynamics studies of Aurora A kinase inhibitors

(2007) Tanaji T. Talele et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING