S. Q. Newton

发表

Molecular dynamics simulations of the adsorption of proteins on clay mineral surfaces

Brian J. Teppen, Ching-Hsing Yu, David M. Miller, 2000 .

Ab initio conformational analysis of alanine

S. Q. Newton, L. Schäfer, J. Pranata, 1995 .

Electron correlation effects in aliphatic non-bonded interactions: comparison of n-alkane MP2 and HF geometries

S. Q. Newton, L. Schäfer, R. Frey, 1993 .

Investigation of electron correlation effects on molecular geometries

David M. Miller, F. Momany, S. Q. Newton, 1994 .

Ab initio calculations of structural features not easily amenable to experiment: Part 74. Conformational analysis of cyclotrimethylene-trinitramine (RDX)

S. Q. Newton, L. Schäfer, C. Alsenoy, 1991 .

Ab initio studies of structural features not easily amenable to experiment: Part 73. Structure-conformation relations in some substituted ethane derivatives

S. Q. Newton, L. Schäfer, K. Siam, 1991 .

The case of glycine continued: some contradictory SCF results

S. Q. Newton, L. Schäfer, R. Frey, 1991 .

Overlapping anomeric effects in a sucrose analogue.

A. French, S. Q. Newton, L. Schäfer, 1993, Carbohydrate research.

AB INITIO INVESTIGATIONS PERTAINING TO ALUMINUM IN TETRAHEDRAL VERSUS OCTAHEDRAL SITES OF CLAY MINERALS

David M. Miller, Ching-Hsing Yu, S. Q. Newton, 1998 .

Conformational analysis and structural study by ab initio gradient geometry optimizations of the model tripeptide N-formyl L-alanyl L-alanine amide

F. Momany, A. Perczel, I. Csizmadia, 1993 .

Structural and conformational analysis of N-chloro-N-ethylethanamine by gas electron diffraction, ab initio calculations and vibrational spectroscopy

S. Q. Newton, L. Schäfer, H. Takeuchi, 1993 .

Ab Initio Study of the Nonequivalence of Adsorption of D- and L-Peptides on Clay Mineral Surfaces

David M. Miller, Ching-Hsing Yu, S. Q. Newton, 2001 .

Molecular Dynamics Simulations of the Adsorption of Methylene Blue at Clay Mineral Surfaces

David M. Miller, Ching-Hsing Yu, M. A. Norman, 2000 .

Molecular Dynamics Simulations of Adsorption of Organic Compounds at the Clay Mineral/Aqueous Solution Interface

David M. Miller, Ching-Hsing Yu, M. A. Norman, 2003 .

Importance of correlation-gradient geometry optimization for molecular conformational analyses

Frank A. Momany, Vincent K. W. Cheng, Michael Ramek, 1992 .

Conformational geometry functions: additivity and cooperative effects

S. Q. Newton, B. Teppen, L. Schäfer, 1997 .

On the use of conformationally dependent geometry trends from ab initio dipeptide and oligopeptide studies in empirical peptide modeling

Lothar Schäfer, Frank A. Momany, F. Momany, 1991 .

AB INITIO-MIA AND MOLECULAR MECHANICS STUDIES OF THE DISTORTED SUCROSE LINKAGE OF RAFFINOSE

A. French, S. Q. Newton, L. Schäfer, 1994 .

Choice of computational techniques and molecular models for ab initio calculations pertaining to solid silicates

S. Q. Newton, B. Teppen, L. Schäfer, 1994 .

Evaluation of the dipeptide approximation in peptide modeling by ab initio geometry optimizations of oligopeptides

Lothar Schäfer, Frank A. Momany, Krzysztof Wolinski, 1993 .

Molecular Dynamics Simulations of the Adsorption of Methylene Blue at Clay Mineral Surfaces

Ching-Hsing Yu, M. A. Norman, S. Q. Newton, 2000 .

Geometry optimization, energetics and solvation studies on four- and five-membered cyclic and disulfide-bridged peptides, using the programs quanta 3.3 and charmm 22

F. Momany, S. Q. Newton, L. Schäfer, 1993 .

ø/ψ-Torsional dependence of peptide backbone bond-lengths and bond-angles: comparison of crystallographic and calculated parameters

Ching-Hsing Yu, S. Q. Newton, L. Schäfer, 1997 .