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CHARMM: The biomolecular simulation program

Journal of computational chemistry, 2009-07, Vol.30 (10), p.1545-1614

2009

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Strategies in the rational drug design

Current medicinal chemistry, 2011-06, Vol.18 (17), p.2517

2011

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Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics

Journal of chemical theory and computation, 2009-10, Vol.5 (10), p.2583-2588

2009

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Electronically excited states of XOONO (X=Cl, Br): theoretical studies

Molecular physics, 2009-04, Vol.107 (7), p.693-700

2009

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A Hybrid QM−MM Potential Employing Hartree−Fock or Density Functional Methods in the Quantum Region

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-05, Vol.103 (18), p.3462-3471

1999

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Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

The Journal of chemical physics, 2002-12, Vol.117 (23), p.10534-10547

2002

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Quantum Mechanical Investigation of the Atmospheric Reaction CH3O2 + NO

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-06, Vol.110 (25), p.7898-7903

2006

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Prediction of Enzyme Binding: Human Thrombin Inhibition Study by Quantum Chemical and Artificial Intelligence Methods Based on X-ray Structures

Journal of Chemical Information and Computer Sciences, 2001-09, Vol.41 (5), p.1286-1294

2001

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Development and Validation of Empirical Force Field Parameters for Netropsin

Journal of chemical information and modeling, 2005-11, Vol.45 (6), p.1546-1552

2005

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Improving the Performance of Molecular Dynamics Simulations on Parallel Clusters

Journal of Chemical Information and Computer Sciences, 2004-03, Vol.44 (2), p.359-364

2004

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Intradomain LexA rotation is a prerequisite for DNA binding specificity

FEBS letters, 2007-10, Vol.581 (25), p.4816-4820

2007

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Density functional characterization of the potential energy surface of the NO2+Br reaction

Chemical physics letters, 2005-09, Vol.413 (1-3), p.36-41

2005

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A theoretical examination of the isomerization of BrONO2 to BrOONO

Chemical physics, 2006-04, Vol.323 (2-3), p.369-375

2006

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Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

Theoretical chemistry accounts, 2003-04, Vol.109 (3), p.140-148

2003

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Electronic structure properties of carbon nanotubes obtained by density functional calculations

Chemical physics letters, 2005-08, Vol.411 (4), p.384-388

2005

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New force field for calcium binding sites in annexin-membrane complexes

Journal of computational chemistry, 2006-03, Vol.27 (4), p.446-452

2006

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Unfolding of the cold shock protein studied with biased molecular dynamics

Proteins, structure, function, and bioinformatics, 2003-11, Vol.53 (3), p.597-606

2003

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Quantum Mechanical Study of the Potential Energy Surface of the ClO + NO2 Reaction

Journal of chemical information and modeling, 2005-01, Vol.45 (1), p.58-64

2005

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Chemistry of hydrotrioxides. A comparative ab initio study of the equilibrium structures of monomeric and dimeric hydrotrioxides (CH3OOOH, H3SiOOOH) and hydroperoxides (CH3OOH, H3SiOOH). Relative bond strengths in and the gas phase acidities of hydrotrioxides and hydroperoxides

Journal of the American Chemical Society, 1990-03, Vol.112 (6), p.2124-2129

1990

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Conformational potential energy surface of BrOONO

Chemical physics letters, 2003-01, Vol.368 (3), p.399-407

2003

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Molecular modeling of cobalt(II) hyaluronate

Carbohydrate research, 2005-09, Vol.340 (12), p.2064-2069

2005

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Electronic Spectrum and Photodissociation of ClONO in Comparison to BrONO

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-11, Vol.109 (45), p.10357-10362

2005

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Ab Initio Characterization of ClNO3 Isomers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-10, Vol.107 (43), p.9168-9174

2003

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Dopaminergic pharmacophore of ergoline and its analogs. A molecular electrostatic potential study

Journal of medicinal chemistry, 1986-08, Vol.29 (8), p.1418-1423

1986

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Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

The journal of physical chemistry. B, 1999-08, Vol.103 (34), p.7222-7232

1999

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CHARMM: The biomolecular simulation program

Strategies in the rational drug design

Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics

Electronically excited states of XOONO (X=Cl, Br): theoretical studies

A Hybrid QM−MM Potential Employing Hartree−Fock or Density Functional Methods in the Quantum Region

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

Quantum Mechanical Investigation of the Atmospheric Reaction CH3O2 + NO

Prediction of Enzyme Binding: Human Thrombin Inhibition Study by Quantum Chemical and Artificial Intelligence Methods Based on X-ray Structures

Development and Validation of Empirical Force Field Parameters for Netropsin

Improving the Performance of Molecular Dynamics Simulations on Parallel Clusters

Intradomain LexA rotation is a prerequisite for DNA binding specificity

Density functional characterization of the potential energy surface of the NO2+Br reaction

A theoretical examination of the isomerization of BrONO2 to BrOONO

Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase

Electronic structure properties of carbon nanotubes obtained by density functional calculations

New force field for calcium binding sites in annexin-membrane complexes

Unfolding of the cold shock protein studied with biased molecular dynamics

Quantum Mechanical Study of the Potential Energy Surface of the ClO + NO2 Reaction

Chemistry of hydrotrioxides. A comparative ab initio study of the equilibrium structures of monomeric and dimeric hydrotrioxides (CH3OOOH, H3SiOOOH) and hydroperoxides (CH3OOH, H3SiOOH). Relative bond strengths in and the gas phase acidities of hydrotrioxides and hydroperoxides

Conformational potential energy surface of BrOONO

Molecular modeling of cobalt(II) hyaluronate

Electronic Spectrum and Photodissociation of ClONO in Comparison to BrONO

Ab Initio Characterization of ClNO3 Isomers

Dopaminergic pharmacophore of ergoline and its analogs. A molecular electrostatic potential study

Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

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