CHBC Faculty Publications

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Author: Kulp-Newton, Susan Quinlyn

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TitlePublication NamePub. TypeYear
Synthesis of Presenilin-1 active site and analysis of folding-refolding interactions by NMR spectroscopyAbstracts of Papers of the American Chemical SocietyAbstract2011
Molecular dynamics simulations of adsorption of organic compounds at the clay mineral/aqueous solution interfaceStructural ChemistryJournal Article2003
Quantum molecular dynamics simulations regarding the dechlorination of trichloro ethene in the interlayer space of the 2 : 1 clay mineral nontroniteJournal of Physical Chemistry AJournal Article2002
Ab initio study of the nonequivalence of adsorption of D- and L-peptides on clay mineral surfacesStructural ChemistryJournal Article2001
Molecular dynamics simulations of the adsorption of methylene blue at clay mineral surfacesClays and Clay MineralsJournal Article2000
Molecular dynamics simulations of the adsorption of proteins on clay mineral surfacesJournal of Molecular StructureJournal Article2000
Ab initio investigations pertaining to aluminum in tetrahedral versus octahedral sites of clay mineralsJournal of Molecular StructureJournal Article1998
Ab initio investigation of conformation-transmission effects in 4,4-dimethylandrostan-3-oneJournal of Molecular Structure-TheochemJournal Article1997
Conformational geometry functions: additivity and cooperative effectsJournal of Molecular StructureJournal Article1997
Phi/Psi-Torsional dependence of peptide backbone bond-lengths and bond-angles: Comparison of crystallographic and calculated parametersJournal of Molecular StructureJournal Article1997
Predictions of peptide and protein backbone structural parameters from first principles .4. Systematic comparisons of calculated N-C(alpha)-C' angles with peptide crystal structuresElectronic Journal of Theoretical ChemistryJournal Article1996
Predictions of Protein Backbone Structural Parameters from First Principles - Systematic Comparisons of Calculated N-C(Alpha)-C' Angles with High-Resolution Protein Crystallographic ResultsJournal of Physical ChemistryJournal Article1995
Ab-Initio Conformational-Analysis of Alanine.Journal of Molecular Structure-TheochemJournal Article1995
Molecular Mechanical Geometry Optimization of a Hypothetical Humic-Acid MoleculeAbstracts of Papers of the American Chemical SocietyAbstract1994
Choice of Computational Techniques and Molecular-Models for Ab-Initio Calculations Pertaining to Solid SilicatesJournal of Physical ChemistryJournal Article1994
Investigation of Electron Correlation-Effects on Molecular GeometriesJournal of Molecular Structure-TheochemJournal Article1994
Evaluation of the Dipeptide Approximation in Peptide Modeling by Abinitio Geometry Optimizations of OligopeptidesJournal of the American Chemical SocietyJournal Article1993
Overlapping Anomeric Effects in a Sucrose AnalogCarbohydrate ResearchJournal Article1993
Structural and Conformational-Analysis of N-Chloro-N-Ethylethanamine by Gas Electron-Diffraction, Abinitio Calculations and Vibrational Spectroscopy.Journal of Molecular StructureJournal Article1993
Geometry Optimization, Energetics and Solvation Studies on 4-Membered and 5-Membered Cyclic and Disulfide-Bridged Peptides, Using the Programs Quanta-3.3 and Charmm-22Journal of Molecular Structure-TheochemJournal Article1993
Electron Correlation-Effects in Aliphatic Nonbonded Interactions - Comparison of N-Alkane Mp2 and Hf GeometriesJournal of Molecular Structure-TheochemJournal Article1993
Overlapping Anomeric Effects in a Sucrose AnalogAbstracts of Papers of the American Chemical SocietyAbstract1992
Importance of Correlation-Gradient Geometry Optimization for Molecular Conformational-AnalysesJournal of the American Chemical SocietyJournal Article1992
Abinitio Calculations of Structural Features Not Easily Amenable to Experiment .74. Conformational-Analysis of Cyclotrimethylene-Trinitramine (Rdx)Journal of Molecular Structure-TheochemJournal Article1991
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .73. Structure-Conformation Relations in Some Substituted Ethane Derivatives.Journal of Molecular Structure-TheochemJournal Article1991
The Case of Glycine Continued - Some Contradictory Scf ResultsJournal of Molecular Structure-TheochemJournal Article1991
On the Use of Conformationally Dependent Geometry Trends from Abinitio Dipeptide and Oligopeptide Studies in Empirical Peptide Modeling.Journal of Molecular Structure-TheochemJournal Article1991
Abinitio Studies of Structural Features Not Easily Amenable to Experiment. Part 71. Conformational analysis and structural study of valine and threonineJournal of Molecular Structure-TheochemJournal Article1990
Investigation of the Molecular-Structure of Catechol by Combined Microwave Spectroscopy and Abinitio Calculations.Journal of Molecular StructureJournal Article1990
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .64. Conformational-Analysis and Local Geometry Maps of the Model Dipeptide N-Acetyl N'-Methyl Serine Amide.Journal of Molecular Structure-TheochemJournal Article1989
Abinitio Studies of Structural Features Not Easily Amenable to Experiment .63. Conformational-Analysis and Structural Study of SerineJournal of Molecular Structure-TheochemJournal Article1988
Real-Time Gas Electron-Diffraction Studies of Laser-Induced Flash Pyrolysis ProductsAbstracts of Papers of the American Chemical SocietyAbstract1987