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Mixed Quantum Mechanics/Molecular Mechanics Scoring Function To Predict Protein−Ligand Binding Affinity

Journal of chemical theory and computation, 2010-10, Vol.6 (10), p.3079-3091

2010

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A modified HSP70 inhibitor shows broad activity as an anticancer agent

Molecular cancer research, 2013-03, Vol.11 (3), p.219-229

2013

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QM/MM X-ray refinement of zinc metalloenzymes

Journal of inorganic biochemistry, 2010-05, Vol.104 (5), p.512-522

2010

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Assigning the Protonation States of the Key Aspartates in β-Secretase Using QM/MM X-ray Structure Refinement

Journal of chemical theory and computation, 2006, Vol.2 (4), p.1057-1069

2006

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A Combined QM/MM Poisson−Boltzmann Approach

Journal of chemical theory and computation, 2008-08, Vol.4 (8), p.1200-1207

2008

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Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinement

Protein science, 2006-12, Vol.15 (12), p.2773-2784

2006

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A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding Affinity

Journal of chemical theory and computation, 2010-09, Vol.6 (10), p.3079-3091

2010

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Abstract 3793: Characterization of the mechanism of action of a novel small molecule inhibitor of HSP70

Cancer research (Chicago, Ill.), 2012-04, Vol.72 (8_Supplement), p.3793-3793

2012

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Abstract 1683: Autophagy inhibition for cancer therapy

Cancer research (Chicago, Ill.), 2013-04, Vol.73 (8_Supplement), p.1683-1683

2013

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Abstract 3771: Identification of novel small molecule inhibitors of the inducible heat shock protein Hsp70

Cancer research (Chicago, Ill.), 2011-04, Vol.71 (8_Supplement), p.3771-3771

2011

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Mutagenicity of Aromatic and Heteroaromatic Amines and Related Compounds: A QSAR Investigation

QSAR & combinatorial science, 2005-09, Vol.24 (7), p.831-843

2005

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Mutagenicity of aminoazo dyes and their reductive-cleavage metabolites: a QSAR/QPAR investigation

Dyes and pigments, 2003-11, Vol.59 (2), p.117-133

2003

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Computational studies of protein -ligand interaction through QM/MM methods and virtual screening

Hayik, Seth A

2009

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Structure of 4-[4-(Dimethylamino)-Phenylazo] Benzeneboronic Acid and Its Cyclic Esters with D-Glucose: A Computational Study

Structural chemistry, 2004-04, Vol.15 (2), p.133-147

2004

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A computational study of the formation of a boron–oxygen–carbon linkage. The reaction of monohydroxy borane with methanol

Journal of molecular structure. Theochem, 2003-10, Vol.638 (1), p.107-117

2003

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A computational study of the formation of 1,3,2-dioxaborolane from the reaction of dihydroxy borane with 1,2-ethanediol

Journal of molecular structure. Theochem, 2004-03, Vol.673 (1), p.145-154

2004

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Mixed Quantum Mechanics/Molecular Mechanics Scoring Function To Predict Protein−Ligand Binding Affinity

A modified HSP70 inhibitor shows broad activity as an anticancer agent

QM/MM X-ray refinement of zinc metalloenzymes

Assigning the Protonation States of the Key Aspartates in β-Secretase Using QM/MM X-ray Structure Refinement

A Combined QM/MM Poisson−Boltzmann Approach

Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinement

A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding Affinity

Abstract 3793: Characterization of the mechanism of action of a novel small molecule inhibitor of HSP70

Abstract 1683: Autophagy inhibition for cancer therapy

Abstract 3771: Identification of novel small molecule inhibitors of the inducible heat shock protein Hsp70

Mutagenicity of Aromatic and Heteroaromatic Amines and Related Compounds: A QSAR Investigation

Mutagenicity of aminoazo dyes and their reductive-cleavage metabolites: a QSAR/QPAR investigation

Computational studies of protein -ligand interaction through QM/MM methods and virtual screening

Structure of 4-[4-(Dimethylamino)-Phenylazo] Benzeneboronic Acid and Its Cyclic Esters with D-Glucose: A Computational Study

A computational study of the formation of a boron–oxygen–carbon linkage. The reaction of monohydroxy borane with methanol

A computational study of the formation of 1,3,2-dioxaborolane from the reaction of dihydroxy borane with 1,2-ethanediol

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