M. McAllister

发表

Peptide models XII Topological features of molecular mechanics and ab-initio 8D-Ramachandran maps. Conformational data for Ac-(l-Ala)4-NHMe and For-(l-Ala)4-NH2

A. Perczel, I. Csizmadia, J. Ladik, 1995 .

Peptide Models 10. Topological features of molecular mechanics and ab initio 6D-Ramachandran maps. Conformational data for Ac-l-Ala-l-Ala-l-Ala-NHMe andFor-l-Ala-l-Ala-l-Ala-NH2

A. Perczel, I. Csizmadia, M. McGovern, 1994 .

Peptide models 4. Topological features of molecular mechanics and ab initio 2D-ramachandran maps: Conformational data for for-Gly-NH2, for-l-Ala-NH2, Ac-l-Ala-NHMe and for-l-Val-NH2

J. Rivail, W. Viviani, A. Perczel, 1993 .

Peptide models 5. Topological features of molecular mechanics and ab initio 4D-Ramachandran maps

A. Perczel, I. Csizmadia, M. McAllister, 1993 .

CHARACTERIZATION OF LOW-BARRIER HYDROGEN BONDS. 8. SUBSTITUENT EFFECTS ON THE STRENGTH AND GEOMETRY OF THE FORMIC ACID-FORMATE ANION MODEL SYSTEM. AN AB INITIO AND DFT INVESTIGATION

Michael A. McAllister, Ganesh A. Kumar, M. McAllister, 1998 .

Characterization of Low-Barrier Hydrogen Bonds. 1. Microsolvation Effects. An ab Initio and DFT Investigation

Michael A. McAllister, M. McAllister, Yongping Pan and, 1997 .

Short, Strong Hydrogen Bonds in the Gas Phase and in Solution: Theoretical Exploration of pKa Matching and Environmental Effects on the Strengths of Hydrogen Bonds and Their Potential Roles in Enzymatic Catalysis

K. Houk, M. McAllister, Jeehiun K. Lee, 1998 .

Substituent effects on the structures and energies of isocyanates and imines by ab initio molecular orbital calculations

M. McAllister, T. Tidwell, 1994 .

GENERATION OF 1,2-BISKETENES FROM CYCLOBUTENE-1,2-DIONES BY FLASH PHOTOLYSIS AND RING CLOSURE KINETICS

F. Diederich, Y. Rubin, B. Wagner, 1997 .

Characterization of low-barrier hydrogen bonds. 3. Hydrogen maleate. An ab initio and DFT investigation

M. McAllister, 1997 .

New Tricks from an Old Dog: Bisketenes After 90 Years

M. McAllister, A. D. Allen, T. Tidwell, 1995 .

Substituent Effects on Ketene Structure and Stability: An ab initio Study

M. McAllister, Leyi Gong, T. Tidwell, 1991 .

Steric versus electronic control during the carbonylation of substituted thexylboranes. A semi-empirical investigation

M. P. Castellani, M. McAllister, J. L. Hubbard, 2000 .

Mechanistic Analysis of Double Hydrogen Dyotropy in syn-Sesquinorbornene Disulfones. A Combined Kinetic and Theoretical Evaluation of Primary Deuterium Isotope Effects

K. Houk, G. O'Doherty, W. Siebrand, 1994 .

Comparative substituent effects of tosyloxy, benzoyloxy, and phosphoryloxy substituents in carbocation formation. Acid-catalyzed hydration of vinyl tosylates, benzoates, and 1,1-ditosylates

P. Stang, M. McAllister, R. A. Cox, 1989 .

STRUCTURAL AND SUBSTITUENT EFFECTS ON THE KETENE INFRARED STRETCHING FREQUENCY

M. McAllister, T. Tidwell, 1994 .

Low‐barrier hydrogen bonds: Abinitio and DFT investigation

Michael A. McAllister, Ganesh A. Kumar, Yongping Pan, 1998 .

Mechanisms of acid-catalyzed Z/E isomerization of imines.

J. Johnson, M. McAllister, D. Dolliver, 2001, The Journal of organic chemistry.

Kinetic and theoretical studies of the hydration of carbon suboxide

M. McAllister, A. D. Allen, T. Tidwell, 1995 .

Ab Initio Calculations of the Ring Opening of Cyclobutene-1,2-diones and Conformational Properties of the Product 1,3-Butadiene-1,4-diones (Bisketenes)

M. McAllister, T. Tidwell, 1994 .

The unusual hydration reactivity of acylketenes: Theoretical and experimental studies

M. McAllister, A. D. Allen, T. Tidwell, 1993 .

Conformation properties of buta-1,3-diene-1,4-diones (bisketenes): computational and photoelectron spectroscopic studies

N. H. Werstiuk, M. McAllister, T. Tidwell, 1995 .

Characterization of Low-Barrier Hydrogen Bonds. 6. Cavity Polarity Effects on the Formic Acid−Formate Anion Model System. An ab Initio and DFT Investigation

Michael A. McAllister, M. McAllister, Yongping Pan and, 1998 .

CHARACTERIZATION OF LOW-BARRIER HYDROGEN BONDS. 7. RELATIONSHIP BETWEEN STRENGTH AND GEOMETRY OF SHORT-STRONG HYDROGEN BONDS. THE FORMIC ACID-FORMATE ANION MODEL SYSTEM. AN AB INITIO AND DFT INVESTIGATION

Michael A. McAllister, M. McAllister, C. Jay Smallwood and, 1997 .

Characterization of low-barrier hydrogen bonds 2. HF2−: a density functional and ab initio study

M. McAllister, 1998 .

Fulvenones and isoelectronic diazocyclopolyenes : theoretical studies of structures and stabilization

M. McAllister, T. Tidwell, 1992 .

Peptide models 6. New .beta.-turn conformations from ab initio calculations confirmed by x-ray data of proteins

A. Perczel, I. Csizmadia, M. McAllister, 1993 .

Characterization of intermediates on the 1O2 + R2S potential energy surface. A high-level ab initio study

M. McAllister, C. Shangguan, 1998 .

Electrophilic reactivity of bisketenes: an experimental and theoretical study, and photoinduced hydration

M. McAllister, A. D. Allen, T. Tidwell, 1995 .

1995 R.U. Lemieux Award Lecture Ketenes and bisketeness: organic chemistry in microcosm

M. McAllister, Ronghua Liu, A. D. Allen, 1996 .

Direct observation and reactivity of transient ketenes generated by flash photolysis

J. Andraos, M. McAllister, A. D. Allen, 1992 .

Magnetic Evidence for the Aromaticity and Antiaromaticity of Charged Fluorenyl, Indenyl, and Cyclopentadienyl Systems

P. Schleyer, Y. Mo, H. Jiao, 1997 .

1995 R. U. Lemieux Award Lecture. Ketenes and Bisketenes: Organic Chemistry in Microcosm

M. McAllister, Ronghua Liu, A. D. Allen, 1996 .

Kinetic and Theoretical Studies of Ring Closure of Unstabilized Bisketenes to Cyclobutenediones

B. Wagner, M. McAllister, A. D. Allen, 1995 .

Reaction of methoxide ion with the Z‐ and E‐isomers of O‐methylbenzohydroximoyl cyanide. Theoretical calculations on the conformations of the tetrahedral intermediate

James E. Johnson, M. McAllister, I. Jano, 1999 .

Peptide models XV. The effect of basis set size increase and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-Gly-NH2 and For-l-Ala-NH2

Imre G. Csizmadia, András Perczel, Michael A. McAllister, 1997 .

Comparative Cumulene Substituent Effects: Ketenes, Allenes, Diazomethanes, Diazirines, and Cyclopropenes by ab Initio Molecular Orbital Calculations

M. McAllister, T. Tidwell, 1994 .

Peptide models XI. Substitution effects on peptide chains. The magnitude of side-chain–backbone interactions in oligopeptides HCO-(NHCHRCO)n-NH2 for R=CH3. An ab initio study

J. Rivail, W. Viviani, A. Perczel, 1995 .

Comparative Cumulene Substituent Effects: Ketenes, Allenes, Diazomethanes, Diazirines, and Cyclopropenes by ab initio Molecular Orbital Calculations.

M. McAllister, T. Tidwell, 2010 .

Characterization of low-barrier hydrogen bonds 4. Basis set and correlation effects: an ab initio and DFT investigation

Yongping Pan, M. McAllister, 1998 .

Determination of fluorescent probe orientations on biomolecules by conformational searching: algorithm testing and applications to the atomic model of myosin.

M. McAllister, D. Root, J. Xu, 1999, Journal of structural biology.

Peptide models XIX: Side-chain conformational energy surface and amide I vibrational frequencies of N-formyl-l-phenylalaninamide (For-Phe-NH2) in its γL or γinv or C7eq backbone conformation

A. Perczel, I. Csizmadia, M. Hollósi, 1996 .

A THEORETICAL INVESTIGATION OF PHOSPHONAMIDATES AND SULFONAMIDES AS PROTEASE TRANSITION STATE ISOSTERES

J. L. Radkiewicz, M. McAllister, K. Houk, 1998 .

Peptide models VII The ending of the right-handed helices in oligopeptides [For-(Ala)n-NH2 for 2 ⩽ n ⩽ 4] and in proteins

A. Perczel, I. Csizmadia, J. Ladik, 1995 .

Peptide models 8. The use of a modified Romberg formalism for the extrapolation of molecular properties from oligomers to polymers. Polyalanine diamide in its “extended like” or (βL)n or (C5)n conformation

A. Perczel, I. Csizmadia, J. Ladik, 1994 .

Synthesis and tritium-induced F NMR shifts of 1,1,1,4,4,4-hexafluoro-2,3 ditritio-2-butene

E. Rossi, A. Segre, M. McAllister, 1992 .

Low‐barrier hydrogen bonds: Abinitio and DFT investigation

Yongping Pan, Michael A. McAllister, Ganesh A. Kumar, 1998, J. Comput. Chem..

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

Imre G. Csizmadia, András Perczel, Michael A. McAllister, 1998 .