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A new electrostatic model for molecular mechanics force fields

Journal of molecular structure, 2000-12, Vol.556 (1-3), p.1-21

2000

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A polarizable electrostatic model of the N-methylacetamide dimer

Journal of computational chemistry, 2001-12, Vol.22 (16), p.1933-1943

2001

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Structure of the amorphous phase in oriented polymers

Macromolecules, 1993-03, Vol.26 (7), p.1712-1721

1993

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Ab initio analysis of the vibrational spectra of conformers of some branched alkanes

Journal of molecular structure, 2000-09, Vol.550-551, p.67-91

2000

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Normal-mode analysis of infrared and Raman spectra of crystalline isotactic poly(methyl methacrylate)

Macromolecules, 1990-09, Vol.23 (5), p.1301-1308

1990

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A Model for the Intermolecular Interactions of the Hydrogen Bond That Incorporates Its Spectroscopic Properties

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-08, Vol.101 (33), p.5825-5827

1997

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Structural changes accompanying hydration in nylon 6

Macromolecules, 1989-03, Vol.22 (3), p.1261-1267

1989

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Limitations of the Molecular Multipole Expansion Treatment of Electrostatic Interactions for C−H···O and O−H···O Hydrogen Bonds and Application of a General Charge Density Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-06, Vol.109 (25), p.5608-5618

2005

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Solar abundance ratios of the iron-peak elements in the Perseus cluster

Nature (London), 2017-11, Vol.551 (7681), p.478-480

2017

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Spectroscopically determined force fields for macromolecules. Part 3. Alkene chains

Journal of molecular structure, 2000-03, Vol.521 (1), p.49-75

2000

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Vibrational analysis of conformation in peptides, polypeptides, and proteins

Biopolymers, 1983-01, Vol.22 (1), p.217-225

Krimm, S.

1983

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Normal mode spectrum of the parallel-chain β-sheet

Biopolymers, 1988-06, Vol.27 (6), p.909-921

1988

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Vibrational spectra in the CH stretching region and the structure of the polymethylene chain

Spectrochimica acta. Part A: Molecular spectroscopy, 1978, Vol.34 (4), p.395-406

1978

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Potential energy functions: From consistent force fields to spectroscopically determined polarizable force fields

Biopolymers, 2003-03, Vol.68 (3), p.383-394

2003

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Construction of molecular mechanics energy functions by mathematical transformation of ab initio force fields and structures

Journal of computational chemistry, 1991-04, Vol.12 (3), p.385-390

1991

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Theoretical basis and accuracy of a non-iterative polarization protocol in molecular mechanics energy function calculations

Chemical physics letters, 2004-09, Vol.395 (1), p.133-137

2004

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Vibrational analysis of the structure of gramicidin A. I. Normal mode analysis

Biophysical journal, 1986-06, Vol.49 (6), p.1131-1145

1986

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Spectroscopically Determined Molecular Mechanics Model for the Intermolecular Interactions in Hydrogen-Bonded Formic Acid Dimer Structures

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-05, Vol.105 (20), p.5046-5053

2001

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Vibrational Analysis of Peptides, Polypeptides, and Proteins: Characteristic amide Bands of β -Turns

Proceedings of the National Academy of Sciences - PNAS, 1979-02, Vol.76 (2), p.774-777

1979

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Infrared Spectrum of the Purple Membrane: Clue to a Proton Conduction Mechanism?

Science (American Association for the Advancement of Science), 1982-04, Vol.216 (4544), p.407-408

1982

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Spectroscopically determined force fields for macromolecules. 1. n-Alkane chains

Macromolecules, 1993-12, Vol.26 (25), p.6831-6840

1993

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Transition dipole interaction in polypeptides: Ab initio calculation of transition dipole parameters

Chemical physics letters, 1984-06, Vol.107 (6), p.613-616

1984

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Amide III Mode φ, ψ Dependence in Peptides: A Vibrational Frequency Map

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-04, Vol.106 (14), p.3391-3394

2002

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Infrared dichroism of amide I and amide II modes of alpha I- and alpha II-helix segments in membrane proteins

Biophysical journal, 1995-07, Vol.69 (1), p.271-273

1995

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Ab initio-based vibrational analysis of α-poly(L-alanine)

Biopolymers, 1998-10, Vol.46 (5), p.283-317

1998

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A new electrostatic model for molecular mechanics force fields

A polarizable electrostatic model of the N-methylacetamide dimer

Structure of the amorphous phase in oriented polymers

Ab initio analysis of the vibrational spectra of conformers of some branched alkanes

Normal-mode analysis of infrared and Raman spectra of crystalline isotactic poly(methyl methacrylate)

A Model for the Intermolecular Interactions of the Hydrogen Bond That Incorporates Its Spectroscopic Properties

Structural changes accompanying hydration in nylon 6

Limitations of the Molecular Multipole Expansion Treatment of Electrostatic Interactions for C−H···O and O−H···O Hydrogen Bonds and Application of a General Charge Density Approach

Solar abundance ratios of the iron-peak elements in the Perseus cluster

Spectroscopically determined force fields for macromolecules. Part 3. Alkene chains

Vibrational analysis of conformation in peptides, polypeptides, and proteins

Normal mode spectrum of the parallel-chain β-sheet

Vibrational spectra in the CH stretching region and the structure of the polymethylene chain

Potential energy functions: From consistent force fields to spectroscopically determined polarizable force fields

Construction of molecular mechanics energy functions by mathematical transformation of ab initio force fields and structures

Theoretical basis and accuracy of a non-iterative polarization protocol in molecular mechanics energy function calculations

Vibrational analysis of the structure of gramicidin A. I. Normal mode analysis

Spectroscopically Determined Molecular Mechanics Model for the Intermolecular Interactions in Hydrogen-Bonded Formic Acid Dimer Structures

Vibrational Analysis of Peptides, Polypeptides, and Proteins: Characteristic amide Bands of β -Turns

Infrared Spectrum of the Purple Membrane: Clue to a Proton Conduction Mechanism?

Spectroscopically determined force fields for macromolecules. 1. n-Alkane chains

Transition dipole interaction in polypeptides: Ab initio calculation of transition dipole parameters

Amide III Mode φ, ψ Dependence in Peptides: A Vibrational Frequency Map

Infrared dichroism of amide I and amide II modes of alpha I- and alpha II-helix segments in membrane proteins

Ab initio-based vibrational analysis of α-poly(L-alanine)

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