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An Exhaustive Conformational Analysis of N-Acetyl-l-cysteine-N-methylamide. Identification of the Complete Set of Interconversion Pathways on the ab Initio and DFT Potential Energy Hypersurface

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-02, Vol.109 (5), p.874-884

2005

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Structure−Antifeedant Activity Relationship of Clerodane Diterpenoids. Comparative Study with Withanolides and Azadirachtin

Journal of agricultural and food chemistry, 2000-04, Vol.48 (4), p.1384-1392

2000

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The Importance of Keto-Enol Forms of Arylpropanoids Acting as Antifungal Compounds

Molecules (Basel, Switzerland), 2000-03, Vol.5 (3), p.580-582

2000

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Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N -acetyl- L -cysteine- N -methylamide and N -formyl- L -cysteinamide in their γ L -backbone conformations

Canadian journal of chemistry, 2002-07, Vol.80 (7), p.832-844

2002

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Structure-Activity Relationship of Clerodane Diterpenoids Acting as Antifeedant Agents

Journal of agricultural and food chemistry, 1994-12, Vol.42 (12), p.2958-2963

1994

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Polyproline II Helix Conformation in a Proline-Rich Environment: A Theoretical Study

Biophysical journal, 2004-02, Vol.86 (2), p.731-742

2004

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Fast and accurate computation of the 13C chemical shifts for an alanine-rich peptide

Proteins, structure, function, and bioinformatics, 2004-10, Vol.57 (1), p.87-98

2004

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Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: a theoretical study

Journal of biomolecular NMR, 2002-11, Vol.24 (3), p.245-262

2002

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Unblocked statistical-coil tetrapeptides in aqueous solution: quantum-chemical computation of the carbon-13 NMR chemical shifts

Journal of biomolecular NMR, 2003-06, Vol.26 (2), p.113-130

2003

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An exploratory ab initio study of the full conformational space of N -acetyl- l -cysteine- N -methylamide

Journal of molecular structure. Theochem, 2001-05, Vol.540 (1-3), p.271-283

2001

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Peptide models XXIX. cis – trans Isomerism of peptide bonds: ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide

Journal of molecular structure. Theochem, 2000-04, Vol.500 (1-3), p.97-111

2000

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Quantitative multidimensional conformational analysis of azadirachtin

Journal of molecular structure. Theochem, 1999-05, Vol.463 (3), p.251-270

1999

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Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds

Journal of molecular structure. Theochem, 1999-05, Vol.463 (3), p.283-303

1999

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Conformational potential energy curves of acetophenone and α-substituted acetophenones

Journal of molecular structure. Theochem, 1999-05, Vol.463 (3), p.271-281

1999

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Correlation of antifungal activity of selected α-substituted acetophenones with their keto–enol tautomerization energy

Journal of molecular structure. Theochem, 2000-06, Vol.504 (1), p.35-50

2000

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Ab initio and DFT search for conformational transition states of n-formyl-l-prolinamide

The journal of the Argentine Chemical Society, 2006-07, Vol.94 (1-3), p.49-65

2006

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Peptide Models XXXVIII. Proline conformers from X-ray crystallographic database and from ab initio computations

Journal of molecular structure. Theochem, 2002-04, Vol.582 (1-3), p.233-249

2002

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C–N rotational barriers in aromatically substituted styrylformamides: an AM1 study utilizing the conductor like screening model for real solvents

Journal of molecular structure. Theochem, 2001-05, Vol.540 (1-3), p.47-52

Threlfall, C.

2001

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Conformational study of ‘ Cis and trans’ N-formyl- N-methyl- l-glycine- N′-amide and N-acetyl- N-methyl- l-glycine- N′-methylamide. An ab-initio and DFT study

Journal of molecular structure. Theochem, 2005-10, Vol.731 (1), p.177-185

2005

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Low dimensional nanostructures of fast ion conducting lithium nitride

Nature communications, 2020-09, Vol.11 (1), p.4492-8, Article 4492

2020

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Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays

Nature chemistry, 2017-12, Vol.9 (12), p.1191-1197

2017

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Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods. : A search for primary standard of peptide conformational stability

Journal of molecular structure. Theochem, 1998-12, Vol.455 (2), p.275-301

1998

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Theoretical study on the conformations of 3-tigloyl-azadirachtol and azadirachtin derivatives

Journal of molecular structure. Theochem, 1997-02, Vol.391 (1), p.27-38

1997

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Ordering, flexibility and frustration in arrays of porphyrin nanorings

Nature communications, 2019-07, Vol.10 (1), p.2932-7, Article 2932

2019

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A theoretical study on the conformations of azadirachtin

Journal of molecular structure. Theochem, 1996-04, Vol.363 (2), p.167-178

1996

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An Exhaustive Conformational Analysis of N-Acetyl-l-cysteine-N-methylamide. Identification of the Complete Set of Interconversion Pathways on the ab Initio and DFT Potential Energy Hypersurface

Structure−Antifeedant Activity Relationship of Clerodane Diterpenoids. Comparative Study with Withanolides and Azadirachtin

The Importance of Keto-Enol Forms of Arylpropanoids Acting as Antifungal Compounds

Peptide model XXVIII: An exploratory ab initio and density functional study on the side-chain-backbone interaction in N -acetyl- L -cysteine- N -methylamide and N -formyl- L -cysteinamide in their γ L -backbone conformations

Structure-Activity Relationship of Clerodane Diterpenoids Acting as Antifeedant Agents

Polyproline II Helix Conformation in a Proline-Rich Environment: A Theoretical Study

Fast and accurate computation of the 13C chemical shifts for an alanine-rich peptide

Unblocked statistical-coil tetrapeptides and pentapeptides in aqueous solution: a theoretical study

Unblocked statistical-coil tetrapeptides in aqueous solution: quantum-chemical computation of the carbon-13 NMR chemical shifts

An exploratory ab initio study of the full conformational space of N -acetyl- l -cysteine- N -methylamide

Peptide models XXIX. cis – trans Isomerism of peptide bonds: ab initio study on small peptide model compound; the 3D-Ramachandran map of formylglycinamide

Quantitative multidimensional conformational analysis of azadirachtin

Exploratory molecular orbital calculations on the keto and enol forms of selected antifungals and those of side-chain substituted acetophenone model compounds

Conformational potential energy curves of acetophenone and α-substituted acetophenones

Correlation of antifungal activity of selected α-substituted acetophenones with their keto–enol tautomerization energy

Ab initio and DFT search for conformational transition states of n-formyl-l-prolinamide

Peptide Models XXXVIII. Proline conformers from X-ray crystallographic database and from ab initio computations

C–N rotational barriers in aromatically substituted styrylformamides: an AM1 study utilizing the conductor like screening model for real solvents

Conformational study of ‘ Cis and trans’ N-formyl- N-methyl- l-glycine- N′-amide and N-acetyl- N-methyl- l-glycine- N′-methylamide. An ab-initio and DFT study

Low dimensional nanostructures of fast ion conducting lithium nitride

Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays

Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods. : A search for primary standard of peptide conformational stability

Theoretical study on the conformations of 3-tigloyl-azadirachtol and azadirachtin derivatives

Ordering, flexibility and frustration in arrays of porphyrin nanorings

A theoretical study on the conformations of azadirachtin

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